Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0744,-.0314,-2.3705;-.2921,-.7623,-1.7648;.8958,-.1172,-2.5065;-2.0411,1.6583,-.0509;2.9613,.4108,-3.1731;-1.3141,-1.6269,.2837;3.4841,.1424,-.1049;2.6404,.0931,.3928;-2.5489,-1.0556,1.3124;-1.99,-.8309,2.082;3.9614,-.6541,.1493;-2.7567,-.1854,.911;2.6266,-.3214,-2.6457;2.9571,-.1446,-1.7354;-2.9688,1.4401,.1762;-3.3862,1.2551,-.6704;-.5163,-1.848,-.2593;-.3978,-2.8001,-.1863;1.0336,.0128,1.1358;.6155,.777,.6872;.6299,-.7525,.6767;-.7378,-.2454,3.3097;-1.0708,.6423,3.4759;-.0477,-.1194,2.6296;-.3264,1.8254,-.4617;-.2238,1.2179,-1.2387;.0306,2.676,-.7358; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2025946108 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 3.321e-02 Time for diagonalization 0.010 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0744,-.0314,-2.3705;-.2921,-.7623,-1.7648;.8958,-.1172,-2.5065;-2.0411,1.6583,-.0509;2.9613,.4108,-3.1731;-1.3141,-1.6269,.2837;3.4841,.1424,-.1049;2.6404,.0931,.3928;-2.5489,-1.0556,1.3124;-1.99,-.8309,2.082;3.9614,-.6541,.1493;-2.7567,-.1854,.911;2.6266,-.3214,-2.6457;2.9571,-.1446,-1.7354;-2.9688,1.4401,.1762;-3.3862,1.2551,-.6704;-.5163,-1.848,-.2593;-.3978,-2.8001,-.1863;1.0336,.0128,1.1358;.6155,.777,.6872;.6299,-.7525,.6767;-.7378,-.2454,3.3097;-1.0708,.6423,3.4759;-.0477,-.1194,2.6296;-.3264,1.8254,-.4617;-.2238,1.2179,-1.2387;.0306,2.676,-.7358; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1960 GEPOL Volume 1046.7087 GEPOL Surface-area 835.1727 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59080800 595.20259461 -1281.79340261 -2132.36699718 850.57359457 -0.07253418 -1368.86005164 682.26924364 2.00633410 44.999920116496 44.999920116496 89.999840232993 -45.098621341802 -4.022126373792 -49.120747715594 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 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 -530.3425 -530.2577 -530.2128 -530.0849 -530.0811 -530.0366 -529.9888 -529.8059 -529.7862 -30.5984 -30.2752 -30.2308 -30.1016 -30.0293 -29.9443 -29.6719 -29.4934 -29.4294 -16.2536 -16.1502 -15.9281 -15.8349 -15.8090 -15.7569 -15.7374 -15.6333 -15.5726 -13.4263 -12.9850 -12.9241 -12.4476 -12.2377 -12.1695 -12.0020 -11.8549 -11.4206 -10.2106 -10.1752 -10.0616 -9.9812 -9.9467 -9.9143 -9.9107 -9.7681 -9.7443 2.8319 4.0759 4.4273 4.5645 4.9426 5.1129 6.3630 6.6477 6.7882 8.0518 8.3098 8.5178 8.9757 9.0390 9.4215 9.5631 9.6564 10.0045 21.7695 22.3060 23.0144 23.2988 23.6249 23.8173 24.0610 24.4359 24.8137 24.9873 25.5248 25.7743 26.0663 26.1336 26.2327 26.7149 27.1893 27.3011 27.6955 27.9531 28.3785 28.7313 28.9423 29.0676 30.0812 30.2031 30.7064 31.2499 31.2881 31.4267 31.9057 32.1401 32.8827 33.2774 33.3951 33.6514 33.7235 34.2924 34.6328 35.6815 36.3244 36.7346 38.2919 40.0028 40.2383 46.6837 47.5510 47.7355 48.1271 48.2075 48.2685 48.2941 48.3249 48.4589 48.5295 48.5714 48.6322 48.6768 48.7165 48.7929 48.8005 48.8771 48.9308 48.9899 49.0807 49.1521 49.3192 49.4241 49.4944 50.1308 50.5567 51.5954 52.0379 52.7601 53.2769 53.6538 53.8206 54.3506 54.7587 55.0240 55.6597 67.6259 68.4531 68.5023 69.0979 69.2907 69.4099 69.7613 70.3762 70.5368 73.5941 74.2553 74.4246 74.5443 74.7863 74.9070 75.0896 75.2173 75.7294 687.6135 688.5994 689.2738 692.4715 694.0222 694.8946 695.2305 696.1064 696.6824 -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 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 -0.947176 0.453446 0.453468 0.461919 0.457526 0.464342 -0.913037 0.463405 -0.946320 0.444959 0.459878 0.448942 -0.917823 0.458045 -0.913005 0.457767 -0.903187 0.466879 -0.917920 0.463391 0.459948 -0.908493 0.457796 0.456199 -0.899025 0.467616 0.470460 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 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 8.9472 0.5466 0.5465 0.5381 0.5425 0.5357 8.9130 0.5366 8.9463 0.5550 0.5401 0.5511 8.9178 0.5420 8.9130 0.5422 8.9032 0.5331 8.9179 0.5366 0.5401 8.9085 0.5422 0.5438 8.8990 0.5324 0.5295 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 -0.9472 0.4534 0.4535 0.4619 0.4575 0.4643 -0.9130 0.4634 -0.9463 0.4450 0.4599 0.4489 -0.9178 0.4580 -0.9130 0.4578 -0.9032 0.4669 -0.9179 0.4634 0.4599 -0.9085 0.4578 0.4562 -0.8990 0.4676 0.4705 1.5974 0.8134 0.8228 0.8106 0.7746 0.8121 1.6301 0.8090 1.5948 0.8279 0.7728 0.8255 1.6202 0.8178 1.6268 0.7745 1.6749 0.7673 1.6751 0.8063 0.8107 1.6283 0.7752 0.8146 1.6896 0.8078 0.7642 1.5974 0.8134 0.8228 0.8106 0.7746 0.8121 1.6301 0.8090 1.5948 0.8279 0.7728 0.8255 1.6202 0.8178 1.6268 0.7745 1.6749 0.7673 1.6751 0.8063 0.8107 1.6283 0.7752 0.8146 1.6896 0.8078 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7016 0.6663 0.1832 0.1121 0.1571 0.6729 0.1363 0.7763 0.1799 0.6290 0.6658 0.7741 0.1600 0.1420 0.6892 0.6778 0.1392 0.1490 0.6570 0.7760 0.7650 0.1317 0.6732 0.6750 0.1278 0.1318 0.7761 0.6849 0.6198 0.7617 0 1 0 2 0 25 1 16 2 12 3 14 3 24 4 12 5 8 5 16 6 7 6 10 6 13 7 18 8 9 8 11 9 21 11 14 12 13 14 15 16 17 16 20 18 19 18 20 18 23 19 24 21 22 21 23 24 25 24 26 -0.010289604 -686.521844688365 1.02229 0.19067 1.21296 0.74880 0.13241 0.88121 -0.79730 0.01783 -0.77947 1.68979 4.29510 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0722,-.0334,-2.369;-.2889,-.7638,-1.7624;.8983,-.1168,-2.5039;-2.0419,1.6573,-.0529;2.958,.4242,-3.1679;-1.3155,-1.627,.2848;3.4827,.1403,-.1057;2.6386,.0911,.3915;-2.5492,-1.0553,1.3122;-1.9921,-.8293,2.0826;3.9591,-.6562,.1482;-2.7556,-.1855,.9096;2.63,-.3171,-2.6501;2.9616,-.1508,-1.7383;-2.9688,1.44,.1767;-3.3875,1.256,-.6695;-.5172,-1.8492,-.2567;-.3998,-2.8011,-.1833;1.0327,.0116,1.1354;.6159,.7755,.6855;.6284,-.7532,.6761;-.7393,-.2439,3.3075;-1.0663,.6449,3.4773;-.0473,-.1191,2.6296;-.3273,1.8247,-.4626;-.2216,1.2162,-1.2391;.0285,2.6757,-.7373; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2557731531 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 3.317e-02 Time for diagonalization 0.010 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0722,-.0334,-2.369;-.2889,-.7638,-1.7624;.8983,-.1168,-2.5039;-2.0419,1.6573,-.0529;2.958,.4242,-3.1679;-1.3155,-1.627,.2848;3.4827,.1403,-.1057;2.6386,.0911,.3915;-2.5492,-1.0553,1.3122;-1.9921,-.8293,2.0826;3.9591,-.6562,.1482;-2.7556,-.1855,.9096;2.63,-.3171,-2.6501;2.9616,-.1508,-1.7383;-2.9688,1.44,.1767;-3.3875,1.256,-.6695;-.5172,-1.8492,-.2567;-.3998,-2.8011,-.1833;1.0327,.0116,1.1354;.6159,.7755,.6855;.6284,-.7532,.6761;-.7393,-.2439,3.3075;-1.0663,.6449,3.4773;-.0473,-.1191,2.6296;-.3273,1.8247,-.4626;-.2216,1.2162,-1.2391;.0285,2.6757,-.7373; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1959 GEPOL Volume 1046.4985 GEPOL Surface-area 834.9449 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59087478 595.25577315 -1281.84664793 -2132.46855004 850.62190211 -0.07253530 -1368.86788378 682.27700900 2.00632275 44.999915663194 44.999915663194 89.999831326387 -45.099443101809 -4.022225061901 -49.121668163710 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 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 -530.3398 -530.2581 -530.2121 -530.0909 -530.0823 -530.0381 -529.9911 -529.8082 -529.7842 -30.6002 -30.2762 -30.2348 -30.1047 -30.0330 -29.9492 -29.6751 -29.4960 -29.4313 -16.2496 -16.1536 -15.9311 -15.8338 -15.8123 -15.7624 -15.7373 -15.6342 -15.5721 -13.4279 -12.9858 -12.9277 -12.4508 -12.2394 -12.1711 -12.0044 -11.8587 -11.4242 -10.2091 -10.1762 -10.0622 -9.9812 -9.9472 -9.9186 -9.9116 -9.7707 -9.7440 2.8343 4.0779 4.4292 4.5677 4.9451 5.1155 6.3659 6.6509 6.7911 8.0556 8.3116 8.5237 8.9794 9.0442 9.4220 9.5707 9.6584 10.0045 21.7663 22.3053 23.0096 23.2965 23.6234 23.8179 24.0651 24.4314 24.8157 24.9873 25.5262 25.7753 26.0685 26.1332 26.2332 26.7171 27.1924 27.3036 27.6971 27.9497 28.3808 28.7320 28.9568 29.0716 30.0819 30.2092 30.7089 31.2482 31.2949 31.4245 31.9109 32.1409 32.8891 33.2780 33.4030 33.6564 33.7258 34.3026 34.6268 35.6807 36.3421 36.7409 38.2942 40.0228 40.2280 46.6894 47.5525 47.7348 48.1242 48.2035 48.2698 48.2912 48.3219 48.4601 48.5255 48.5701 48.6305 48.6746 48.7141 48.7912 48.7998 48.8767 48.9310 48.9910 49.0793 49.1521 49.3147 49.4228 49.4905 50.1352 50.5590 51.5763 52.0426 52.7607 53.2678 53.6575 53.8200 54.3536 54.7674 55.0281 55.6582 67.6374 68.4672 68.5257 69.0803 69.2962 69.4333 69.7721 70.3845 70.5555 73.6126 74.2487 74.4397 74.5544 74.7821 74.9243 75.1075 75.2360 75.7215 687.6206 688.6008 689.2783 692.4733 694.0334 694.8877 695.2413 696.1168 696.6914 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 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 -0.947036 0.453499 0.453448 0.461897 0.457585 0.464428 -0.913179 0.463377 -0.946412 0.445104 0.459833 0.448960 -0.917727 0.458031 -0.913004 0.457755 -0.903323 0.466866 -0.917983 0.463301 0.460020 -0.908519 0.457823 0.456295 -0.899048 0.467625 0.470383 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 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 8.9470 0.5465 0.5466 0.5381 0.5424 0.5356 8.9132 0.5366 8.9464 0.5549 0.5402 0.5510 8.9177 0.5420 8.9130 0.5422 8.9033 0.5331 8.9180 0.5367 0.5400 8.9085 0.5422 0.5437 8.8990 0.5324 0.5296 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 -0.9470 0.4535 0.4534 0.4619 0.4576 0.4644 -0.9132 0.4634 -0.9464 0.4451 0.4598 0.4490 -0.9177 0.4580 -0.9130 0.4578 -0.9033 0.4669 -0.9180 0.4633 0.4600 -0.9085 0.4578 0.4563 -0.8990 0.4676 0.4704 1.5976 0.8134 0.8228 0.8106 0.7745 0.8120 1.6300 0.8091 1.5948 0.8277 0.7728 0.8255 1.6204 0.8178 1.6268 0.7745 1.6748 0.7673 1.6750 0.8064 0.8106 1.6284 0.7751 0.8145 1.6896 0.8077 0.7643 1.5976 0.8134 0.8228 0.8106 0.7745 0.8120 1.6300 0.8091 1.5948 0.8277 0.7728 0.8255 1.6204 0.8178 1.6268 0.7745 1.6748 0.7673 1.6750 0.8064 0.8106 1.6284 0.7751 0.8145 1.6896 0.8077 0.7643 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7016 0.6663 0.1834 0.1120 0.1571 0.6729 0.1364 0.7762 0.1801 0.6287 0.6657 0.7741 0.1599 0.1421 0.6891 0.6777 0.1392 0.1491 0.6573 0.7760 0.7650 0.1320 0.6734 0.6748 0.1278 0.1318 0.7761 0.6849 0.6196 0.7618 0 1 0 2 0 25 1 16 2 12 3 14 3 24 4 12 5 8 5 16 6 7 6 10 6 13 7 18 8 9 8 11 9 21 11 14 12 13 14 15 16 17 16 20 18 19 18 20 18 23 19 24 21 22 21 23 24 25 24 26 -0.010291569 -686.521891522704 1.02306 0.18906 1.21212 0.75157 0.13204 0.88361 -0.78626 0.01829 -0.76798 1.68517 4.28335 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0653,-.037,-2.3648;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3182,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.3899;-2.5497,-1.0539,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2524;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2974455814 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 3.314e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0653,-.037,-2.3648;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3182,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.3899;-2.5497,-1.0539,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2524;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1961 GEPOL Volume 1046.3082 GEPOL Surface-area 834.7377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -686.59092776 595.29744558 -1281.88837335 -2132.53256861 850.64419527 -0.07259460 -1368.87348200 682.28255424 2.00631465 44.999916630935 44.999916630935 89.999833261871 -45.100171946661 -4.022346318453 -49.122518265114 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 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 -530.3348 -530.2577 -530.2086 -530.0851 -530.0810 -530.0390 -529.9904 -529.8160 -529.7868 -30.6014 -30.2754 -30.2385 -30.1072 -30.0367 -29.9542 -29.6765 -29.4999 -29.4343 -16.2447 -16.1566 -15.9327 -15.8304 -15.8142 -15.7653 -15.7387 -15.6357 -15.5699 -13.4305 -12.9841 -12.9316 -12.4509 -12.2418 -12.1741 -12.0053 -11.8677 -11.4290 -10.2081 -10.1757 -10.0622 -9.9818 -9.9481 -9.9182 -9.9126 -9.7736 -9.7463 2.8367 4.0808 4.4308 4.5719 4.9484 5.1180 6.3703 6.6514 6.7944 8.0584 8.3150 8.5323 8.9862 9.0541 9.4319 9.5784 9.6645 10.0052 21.7617 22.3010 23.0045 23.3044 23.6284 23.8160 24.0668 24.4253 24.8165 24.9863 25.5255 25.7785 26.0763 26.1302 26.2345 26.7185 27.2030 27.3151 27.7033 27.9470 28.3847 28.7302 28.9652 29.0808 30.0865 30.2158 30.7144 31.2512 31.3043 31.4497 31.9162 32.1324 32.8989 33.2847 33.4108 33.6593 33.7334 34.3009 34.6346 35.6699 36.3488 36.7530 38.2853 40.0374 40.2229 46.6893 47.5460 47.7340 48.1229 48.2038 48.2702 48.2837 48.3173 48.4624 48.5205 48.5685 48.6318 48.6773 48.7146 48.7916 48.8001 48.8797 48.9323 48.9920 49.0751 49.1488 49.3116 49.4179 49.4858 50.1369 50.5643 51.5841 52.0452 52.7696 53.2624 53.6542 53.8165 54.3571 54.7777 55.0293 55.6615 67.6620 68.4764 68.5371 69.1157 69.3189 69.4649 69.7860 70.3873 70.5700 73.6319 74.2954 74.4520 74.5667 74.8090 74.9373 75.1017 75.2460 75.7004 687.6285 688.6074 689.2949 692.4905 694.0432 694.8937 695.2586 696.1282 696.7060 -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 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 -0.946780 0.453727 0.453331 0.461832 0.457552 0.464585 -0.913401 0.463446 -0.946322 0.445193 0.459722 0.449027 -0.917629 0.457983 -0.912895 0.457717 -0.903521 0.466839 -0.918101 0.463165 0.460143 -0.908449 0.457836 0.456305 -0.899281 0.467747 0.470229 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 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 8.9468 0.5463 0.5467 0.5382 0.5424 0.5354 8.9134 0.5366 8.9463 0.5548 0.5403 0.5510 8.9176 0.5420 8.9129 0.5423 8.9035 0.5332 8.9181 0.5368 0.5399 8.9084 0.5422 0.5437 8.8993 0.5323 0.5298 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 -0.9468 0.4537 0.4533 0.4618 0.4576 0.4646 -0.9134 0.4634 -0.9463 0.4452 0.4597 0.4490 -0.9176 0.4580 -0.9129 0.4577 -0.9035 0.4668 -0.9181 0.4632 0.4601 -0.9084 0.4578 0.4563 -0.8993 0.4677 0.4702 1.5979 0.8132 0.8229 0.8107 0.7745 0.8119 1.6296 0.8090 1.5951 0.8276 0.7729 0.8255 1.6205 0.8179 1.6270 0.7745 1.6746 0.7673 1.6749 0.8066 0.8106 1.6285 0.7751 0.8145 1.6893 0.8074 0.7644 1.5979 0.8132 0.8229 0.8107 0.7745 0.8119 1.6296 0.8090 1.5951 0.8276 0.7729 0.8255 1.6205 0.8179 1.6270 0.7745 1.6746 0.7673 1.6749 0.8066 0.8106 1.6285 0.7751 0.8145 1.6893 0.8074 0.7644 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7014 0.6664 0.1836 0.1119 0.1571 0.6729 0.1365 0.7763 0.1807 0.6280 0.6654 0.7742 0.1598 0.1424 0.6890 0.6776 0.1392 0.1492 0.6575 0.7761 0.7650 0.1325 0.6736 0.6742 0.1278 0.1317 0.7761 0.6849 0.6191 0.7619 0 1 0 2 0 25 1 16 2 12 3 14 3 24 4 12 5 8 5 16 6 7 6 10 6 13 7 18 8 9 8 11 9 21 11 14 12 13 14 15 16 17 16 20 18 19 18 20 18 23 19 24 21 22 21 23 24 25 24 26 -0.010295431 -686.521910427155 0.99681 0.18371 1.18052 0.76179 0.12957 0.89136 -0.78678 0.01791 -0.76887 1.66713 4.23751 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0653,-.037,-2.3648;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3182,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.3899;-2.5497,-1.0539,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2524;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2974455814 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 3.314e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0653,-.037,-2.3648;-.2818,-.7673,-1.7582;.9051,-.1202,-2.5011;-2.0428,1.6562,-.0537;2.9528,.4432,-3.1669;-1.3182,-1.6277,.2894;3.4823,.1334,-.1045;2.6362,.0845,.3899;-2.5497,-1.0539,1.3128;-1.9924,-.8264,2.0828;3.9537,-.6669,.1446;-2.7555,-.1841,.9101;2.6399,-.3082,-2.655;2.963,-.1382,-1.7416;-2.9695,1.4405,.1772;-3.3877,1.2572,-.6695;-.5204,-1.8517,-.2524;-.4032,-2.8032,-.1772;1.032,.008,1.133;.6148,.7718,.6839;.6245,-.7558,.6752;-.7392,-.2406,3.3063;-1.0619,.649,3.4777;-.0484,-.1175,2.6275;-.3281,1.823,-.4646;-.2222,1.2135,-1.2411;.0255,2.6743,-.7413; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1961 GEPOL Volume 1046.3082 GEPOL Surface-area 834.7377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59091687 595.29744558 -1281.88836245 -2132.53196881 850.64360636 -0.07259405 -1368.87274954 682.28183267 2.00631570 44.999916627153 44.999916627153 89.999833254306 -45.100151298538 -4.022345882243 -49.122497180781 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3381 -530.2566 -530.2081 -530.0840 -530.0779 -530.0387 -529.9895 -529.8128 -529.7866 -30.6013 -30.2755 -30.2379 -30.1065 -30.0363 -29.9532 -29.6760 -29.4994 -29.4339 -16.2452 -16.1562 -15.9320 -15.8301 -15.8136 -15.7645 -15.7383 -15.6350 -15.5698 -13.4302 -12.9834 -12.9318 -12.4500 -12.2419 -12.1737 -12.0046 -11.8673 -11.4285 -10.2084 -10.1756 -10.0616 -9.9810 -9.9481 -9.9176 -9.9117 -9.7729 -9.7462 2.8370 4.0814 4.4309 4.5722 4.9484 5.1185 6.3705 6.6517 6.7946 8.0584 8.3155 8.5328 8.9863 9.0542 9.4323 9.5784 9.6645 10.0055 21.7619 22.3011 23.0048 23.3048 23.6288 23.8164 24.0672 24.4256 24.8167 24.9868 25.5261 25.7789 26.0768 26.1305 26.2351 26.7192 27.2035 27.3155 27.7038 27.9474 28.3849 28.7304 28.9655 29.0811 30.0867 30.2162 30.7143 31.2512 31.3048 31.4500 31.9164 32.1328 32.8989 33.2852 33.4112 33.6598 33.7332 34.3012 34.6349 35.6701 36.3495 36.7534 38.2856 40.0377 40.2232 46.6896 47.5464 47.7341 48.1234 48.2043 48.2701 48.2844 48.3172 48.4626 48.5206 48.5688 48.6323 48.6778 48.7153 48.7921 48.8003 48.8799 48.9327 48.9924 49.0758 49.1493 49.3120 49.4185 49.4863 50.1372 50.5648 51.5845 52.0453 52.7694 53.2628 53.6547 53.8166 54.3573 54.7783 55.0295 55.6619 67.6627 68.4767 68.5376 69.1162 69.3192 69.4654 69.7858 70.3877 70.5701 73.6329 74.2959 74.4523 74.5667 74.8091 74.9372 75.1024 75.2460 75.7012 687.6295 688.6075 689.2953 692.4924 694.0434 694.8937 695.2597 696.1290 696.7066 -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 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 -0.946745 0.453712 0.453330 0.461840 0.457534 0.464604 -0.913399 0.463434 -0.946324 0.445183 0.459713 0.449037 -0.917618 0.458004 -0.912887 0.457708 -0.903534 0.466838 -0.918095 0.463155 0.460148 -0.908413 0.457823 0.456297 -0.899346 0.467762 0.470241 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 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 8.9467 0.5463 0.5467 0.5382 0.5425 0.5354 8.9134 0.5366 8.9463 0.5548 0.5403 0.5510 8.9176 0.5420 8.9129 0.5423 8.9035 0.5332 8.9181 0.5368 0.5399 8.9084 0.5422 0.5437 8.8993 0.5322 0.5298 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 -0.9467 0.4537 0.4533 0.4618 0.4575 0.4646 -0.9134 0.4634 -0.9463 0.4452 0.4597 0.4490 -0.9176 0.4580 -0.9129 0.4577 -0.9035 0.4668 -0.9181 0.4632 0.4601 -0.9084 0.4578 0.4563 -0.8993 0.4678 0.4702 1.5979 0.8132 0.8229 0.8107 0.7745 0.8119 1.6296 0.8090 1.5951 0.8276 0.7729 0.8254 1.6205 0.8179 1.6270 0.7746 1.6745 0.7673 1.6749 0.8066 0.8106 1.6285 0.7751 0.8145 1.6892 0.8074 0.7644 1.5979 0.8132 0.8229 0.8107 0.7745 0.8119 1.6296 0.8090 1.5951 0.8276 0.7729 0.8254 1.6205 0.8179 1.6270 0.7746 1.6745 0.7673 1.6749 0.8066 0.8106 1.6285 0.7751 0.8145 1.6892 0.8074 0.7644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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