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:1.3822,2.7559,1.2556;.4922,2.3485,1.324;1.2682,3.4801,.6312;-.2106,-1.8739,-2.0134;-1.6893,-2.3478,-.369;-1.3348,1.161,-.4018;1.4272,-1.4595,.6304;2.1433,-2.0361,.9162;-1.0378,1.5001,1.2844;-1.7748,1.9347,1.7252;1.8604,-.6212,.3073;-.9864,.5836,1.6718;-2.444,-2.2452,.2515;-2.9665,-1.5257,-.1163;-.1989,-2.5259,-1.303;.4348,-2.1619,-.648;-1.4739,.8989,-1.3383;-1.6115,-.0513,-1.298;.9548,.9192,-2.548;.0673,.9452,-2.1208;1.0787,1.8013,-2.9089;-.8327,-.9887,2.1525;.0312,-1.1848,1.7372;-1.4721,-1.4382,1.5614;2.4974,.7612,-.3016;1.9904,.8389,-1.1399;2.1497,1.4836,.2629; 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 605.2791606626 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 3.035e-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 0.009 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:1.3822,2.7559,1.2556;.4922,2.3485,1.324;1.2682,3.4801,.6312;-.2106,-1.8739,-2.0134;-1.6893,-2.3478,-.369;-1.3348,1.161,-.4018;1.4272,-1.4595,.6304;2.1433,-2.0361,.9162;-1.0378,1.5001,1.2844;-1.7748,1.9347,1.7252;1.8604,-.6212,.3073;-.9864,.5836,1.6718;-2.444,-2.2452,.2515;-2.9665,-1.5257,-.1163;-.1989,-2.5259,-1.303;.4348,-2.1619,-.648;-1.4739,.8989,-1.3383;-1.6115,-.0513,-1.298;.9548,.9192,-2.548;.0673,.9452,-2.1208;1.0787,1.8013,-2.9089;-.8327,-.9887,2.1525;.0312,-1.1848,1.7372;-1.4721,-1.4382,1.5614;2.4974,.7612,-.3016;1.9904,.8389,-1.1399;2.1497,1.4836,.2629; 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 1965 GEPOL Volume 1049.3126 GEPOL Surface-area 849.2884 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59024778 605.27916066 -1291.86940844 -2151.88156517 860.01215673 -0.08506891 -1368.87600283 682.28575505 2.00630893 45.000062338175 45.000062338175 90.000124676349 -45.102487775294 -4.022213084280 -49.124700859574 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 -530.3658 -530.2381 -530.1097 -530.1009 -530.0404 -530.0242 -529.9850 -529.8747 -529.7248 -30.5714 -30.3441 -30.1962 -30.1339 -29.9665 -29.8694 -29.7100 -29.5134 -29.3522 -16.1855 -16.0579 -16.0144 -15.8995 -15.8693 -15.7722 -15.7535 -15.6483 -15.6110 -13.3555 -13.0500 -12.8624 -12.4337 -12.2994 -12.2184 -11.9626 -11.7157 -11.4146 -10.2293 -10.1482 -10.0090 -9.9768 -9.9141 -9.8945 -9.8504 -9.8049 -9.7429 2.4298 3.8642 4.2574 4.4187 5.1655 5.4623 6.3948 6.7107 7.0349 8.1247 8.4296 8.4992 8.7254 9.4262 9.6293 9.7544 10.1908 10.2472 21.9273 22.3885 23.0185 23.3443 23.6481 23.7321 23.9992 24.2201 24.4693 24.6207 25.3497 25.6075 25.9406 26.2408 26.3249 26.7100 26.8120 27.2159 27.4469 27.9868 28.0951 28.7542 29.1159 29.2472 29.5132 30.2414 30.7596 31.4212 31.5414 31.6952 32.0363 32.4007 32.7373 33.2660 33.3317 33.5266 33.8245 34.1386 34.9671 35.4222 35.7559 37.3635 38.1647 39.3518 40.4915 46.7780 47.7332 48.0733 48.1284 48.2359 48.3171 48.3521 48.3821 48.4704 48.5427 48.5769 48.6334 48.6776 48.7091 48.8297 48.8491 48.8964 48.9233 49.0618 49.0914 49.1813 49.2628 49.3330 49.4890 49.6672 50.6844 51.1122 51.9887 52.4609 53.0973 53.3126 53.8197 54.3049 54.5369 55.4282 56.0030 68.0213 68.2470 68.7210 69.2023 69.2808 69.7079 70.1154 70.2156 71.5669 73.9584 74.3586 74.5854 74.8184 75.1453 75.3277 75.7843 76.0984 76.6507 687.2679 689.1854 689.4941 693.4912 693.7798 694.4976 696.3288 696.5108 696.9315 -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 -0.914462 0.464590 0.456927 0.458901 0.459004 0.463869 -0.905023 0.467467 -0.900305 0.470938 0.471565 0.472749 -0.916200 0.459264 -0.913855 0.462477 -0.919017 0.451856 -0.918116 0.460995 0.457655 -0.943259 0.458285 0.448518 -0.955552 0.451822 0.448907 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 8.9145 0.5354 0.5431 0.5411 0.5410 0.5361 8.9050 0.5325 8.9003 0.5291 0.5284 0.5273 8.9162 0.5407 8.9139 0.5375 8.9190 0.5481 8.9181 0.5390 0.5423 8.9433 0.5417 0.5515 8.9556 0.5482 0.5511 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 -0.9145 0.4646 0.4569 0.4589 0.4590 0.4639 -0.9050 0.4675 -0.9003 0.4709 0.4716 0.4727 -0.9162 0.4593 -0.9139 0.4625 -0.9190 0.4519 -0.9181 0.4610 0.4577 -0.9433 0.4583 0.4485 -0.9556 0.4518 0.4489 1.6263 0.8071 0.7755 0.7780 0.8159 0.8104 1.6816 0.7658 1.6931 0.7629 0.8059 0.8036 1.6238 0.7763 1.6301 0.8106 1.6232 0.7939 1.6213 0.8136 0.7749 1.6064 0.8116 0.8259 1.5878 0.8235 0.8267 1.6263 0.8071 0.7755 0.7780 0.8159 0.8104 1.6816 0.7658 1.6931 0.7629 0.8059 0.8036 1.6238 0.7763 1.6301 0.8106 1.6232 0.7939 1.6213 0.8136 0.7749 1.6064 0.8116 0.8259 1.5878 0.8235 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.7766 0.1523 0.1367 0.7695 0.6631 0.1502 0.1455 0.6642 0.7639 0.6062 0.1415 0.1275 0.7609 0.6060 0.1971 0.1940 0.7706 0.1461 0.6665 0.7588 0.1577 0.6539 0.7756 0.1569 0.6842 0.6804 0.6660 0.6745 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010572674 -686.524403073596 -0.89748 -0.13197 -1.02945 1.75124 0.05699 1.80823 -0.87046 0.04983 -0.82063 2.23672 5.68528 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:1.384,2.7549,1.261;.494,2.3482,1.3251;1.2733,3.4766,.6346;-.2142,-1.8617,-2.0046;-1.6908,-2.3555,-.3671;-1.3412,1.1584,-.4054;1.4293,-1.4621,.6307;2.1458,-2.036,.9192;-1.0369,1.5019,1.2798;-1.7723,1.9374,1.7226;1.8607,-.6226,.3084;-.9857,.5854,1.6673;-2.4427,-2.2462,.2558;-2.9656,-1.5302,-.1174;-.1978,-2.5219,-1.3041;.4389,-2.1651,-.6476;-1.4741,.8983,-1.3432;-1.6247,-.0511,-1.3036;.9549,.9201,-2.5498;.0682,.9449,-2.1225;1.0785,1.804,-2.9084;-.8313,-.9861,2.1508;.0324,-1.1845,1.7364;-1.4708,-1.4377,1.5619;2.4955,.76,-.3011;1.9885,.8407,-1.1392;2.1489,1.4815,.2652; 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 605.2535191970 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 3.034e-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 0.024 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:1.384,2.7549,1.261;.494,2.3482,1.3251;1.2733,3.4766,.6346;-.2142,-1.8617,-2.0046;-1.6908,-2.3555,-.3671;-1.3412,1.1584,-.4054;1.4293,-1.4621,.6307;2.1458,-2.036,.9192;-1.0369,1.5019,1.2798;-1.7723,1.9374,1.7226;1.8607,-.6226,.3084;-.9857,.5854,1.6673;-2.4427,-2.2462,.2558;-2.9656,-1.5302,-.1174;-.1978,-2.5219,-1.3041;.4389,-2.1651,-.6476;-1.4741,.8983,-1.3432;-1.6247,-.0511,-1.3036;.9549,.9201,-2.5498;.0682,.9449,-2.1225;1.0785,1.804,-2.9084;-.8313,-.9861,2.1508;.0324,-1.1845,1.7364;-1.4708,-1.4377,1.5619;2.4955,.76,-.3011;1.9885,.8407,-1.1392;2.1489,1.4815,.2652; 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 1967 GEPOL Volume 1049.2128 GEPOL Surface-area 849.2981 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59026803 605.25351920 -1291.84378723 -2151.83708372 859.99329649 -0.08502320 -1368.88133446 682.29106643 2.00630113 45.000064101360 45.000064101360 90.000128202720 -45.103133991152 -4.022234645566 -49.125368636718 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 -530.3641 -530.2347 -530.0990 -530.0942 -530.0461 -530.0208 -530.0024 -529.8719 -529.7277 -30.5704 -30.3458 -30.1967 -30.1355 -29.9717 -29.8735 -29.7099 -29.5154 -29.3550 -16.1834 -16.0576 -16.0162 -15.8912 -15.8731 -15.7737 -15.7561 -15.6496 -15.6122 -13.3577 -13.0479 -12.8652 -12.4356 -12.3063 -12.2199 -11.9626 -11.7141 -11.4146 -10.2257 -10.1469 -10.0111 -9.9788 -9.9128 -9.8972 -9.8552 -9.8030 -9.7443 2.4289 3.8622 4.2569 4.4180 5.1665 5.4744 6.3911 6.7113 7.0392 8.1510 8.4277 8.4959 8.7248 9.4253 9.6292 9.7518 10.1927 10.2487 21.9300 22.3827 23.0267 23.3459 23.6518 23.7266 24.0050 24.2286 24.4603 24.6205 25.3497 25.6112 25.9411 26.2466 26.3223 26.7106 26.8056 27.2085 27.4500 27.9901 28.1032 28.7624 29.1235 29.2571 29.5142 30.2387 30.7515 31.4220 31.5443 31.6998 32.0336 32.3986 32.7348 33.2758 33.3309 33.5236 33.8348 34.1305 34.9862 35.4346 35.7469 37.3405 38.1673 39.3336 40.5030 46.7787 47.7314 48.0753 48.1310 48.2381 48.3142 48.3464 48.3787 48.4686 48.5408 48.5648 48.6291 48.6754 48.7109 48.8314 48.8470 48.8986 48.9256 49.0645 49.0892 49.1852 49.2604 49.3312 49.4898 49.6544 50.6867 51.1109 51.9887 52.4771 53.0847 53.3141 53.8245 54.3065 54.5351 55.4098 55.9983 68.0011 68.2360 68.7340 69.1969 69.2927 69.7055 70.1338 70.2277 71.5480 73.9299 74.3823 74.6088 74.8220 75.1593 75.3270 75.7605 76.0977 76.6634 687.2727 689.1919 689.4856 693.4897 693.7515 694.5069 696.3243 696.5118 696.9234 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 -0.914502 0.464515 0.456859 0.458712 0.458789 0.463749 -0.905035 0.467442 -0.900256 0.470876 0.471610 0.472756 -0.915880 0.459438 -0.914125 0.462402 -0.918780 0.452044 -0.918346 0.461212 0.457742 -0.943441 0.458197 0.448699 -0.955336 0.451801 0.448858 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 8.9145 0.5355 0.5431 0.5413 0.5412 0.5363 8.9050 0.5326 8.9003 0.5291 0.5284 0.5272 8.9159 0.5406 8.9141 0.5376 8.9188 0.5480 8.9183 0.5388 0.5423 8.9434 0.5418 0.5513 8.9553 0.5482 0.5511 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 -0.9145 0.4645 0.4569 0.4587 0.4588 0.4637 -0.9050 0.4674 -0.9003 0.4709 0.4716 0.4728 -0.9159 0.4594 -0.9141 0.4624 -0.9188 0.4520 -0.9183 0.4612 0.4577 -0.9434 0.4582 0.4487 -0.9553 0.4518 0.4489 1.6263 0.8073 0.7756 0.7783 0.8160 0.8105 1.6816 0.7658 1.6932 0.7629 0.8059 0.8036 1.6244 0.7761 1.6296 0.8107 1.6234 0.7936 1.6211 0.8134 0.7748 1.6062 0.8117 0.8258 1.5880 0.8235 0.8267 1.6263 0.8073 0.7756 0.7783 0.8160 0.8105 1.6816 0.7658 1.6932 0.7629 0.8059 0.8036 1.6244 0.7761 1.6296 0.8107 1.6234 0.7936 1.6211 0.8134 0.7748 1.6062 0.8117 0.8258 1.5880 0.8235 0.8267 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6688 0.7767 0.1522 0.1369 0.7694 0.6638 0.1499 0.1454 0.6644 0.7640 0.6062 0.1416 0.1275 0.7609 0.6060 0.1970 0.1940 0.7704 0.1462 0.6666 0.7590 0.1576 0.6539 0.7756 0.1569 0.6844 0.6801 0.6661 0.6746 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010569037 -686.524448980618 -0.91422 -0.13336 -1.04758 1.74353 0.05775 1.80129 -0.86155 0.04927 -0.81229 2.23649 5.68470 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:1.3892,2.7505,1.2728;.4984,2.3457,1.3308;1.283,3.4715,.6459;-.2193,-1.8486,-1.9937;-1.6873,-2.354,-.3611;-1.344,1.1578,-.4185;1.4344,-1.4669,.6349;2.1506,-2.0394,.9252;-1.0358,1.5045,1.2688;-1.7688,1.9413,1.7147;1.8649,-.6282,.3096;-.9836,.5887,1.6579;-2.4408,-2.256,.2611;-2.9682,-1.5425,-.1101;-.1923,-2.5163,-1.3027;.4438,-2.1596,-.6454;-1.4843,.8987,-1.3552;-1.6435,-.0501,-1.3139;.9521,.9238,-2.5506;.0631,.9452,-2.1296;1.0753,1.8093,-2.9073;-.8307,-.9818,2.147;.0339,-1.1811,1.7351;-1.4689,-1.4353,1.5581;2.4923,.7569,-.2997;1.9844,.8393,-1.1372;2.1471,1.4777,.2681; 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 605.0432422635 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 3.030e-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:1.3892,2.7505,1.2728;.4984,2.3457,1.3308;1.283,3.4715,.6459;-.2193,-1.8486,-1.9937;-1.6873,-2.354,-.3611;-1.344,1.1578,-.4185;1.4344,-1.4669,.6349;2.1506,-2.0394,.9252;-1.0358,1.5045,1.2688;-1.7688,1.9413,1.7147;1.8649,-.6282,.3096;-.9836,.5887,1.6579;-2.4408,-2.256,.2611;-2.9682,-1.5425,-.1101;-.1923,-2.5163,-1.3027;.4438,-2.1596,-.6454;-1.4843,.8987,-1.3552;-1.6435,-.0501,-1.3139;.9521,.9238,-2.5506;.0631,.9452,-2.1296;1.0753,1.8093,-2.9073;-.8307,-.9818,2.147;.0339,-1.1811,1.7351;-1.4689,-1.4353,1.5581;2.4923,.7569,-.2997;1.9844,.8393,-1.1372;2.1471,1.4777,.2681; 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 1970 GEPOL Volume 1049.4905 GEPOL Surface-area 849.7119 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59024566 605.04324226 -1291.63348792 -2151.39563142 859.76214350 -0.08549805 -1368.88443242 682.29418676 2.00629649 45.000057883457 45.000057883457 90.000115766914 -45.103521625715 -4.022166949366 -49.125688575081 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 -530.3628 -530.2333 -530.1050 -530.0841 -530.0495 -530.0190 -530.0035 -529.8717 -529.7331 -30.5691 -30.3481 -30.1967 -30.1388 -29.9771 -29.8780 -29.7111 -29.5183 -29.3594 -16.1802 -16.0560 -16.0180 -15.8785 -15.8728 -15.7779 -15.7583 -15.6513 -15.6156 -13.3584 -13.0447 -12.8618 -12.4347 -12.3110 -12.2278 -11.9627 -11.7200 -11.4172 -10.2248 -10.1482 -10.0086 -9.9772 -9.9151 -9.8996 -9.8581 -9.8076 -9.7480 2.4236 3.8572 4.2562 4.4165 5.1659 5.4843 6.3924 6.7101 7.0392 8.1646 8.4175 8.4954 8.7336 9.4212 9.6269 9.7563 10.1951 10.2471 21.9471 22.3765 23.0409 23.3550 23.6512 23.7237 24.0173 24.2398 24.4612 24.6249 25.3552 25.6184 25.9449 26.2524 26.3220 26.7175 26.8092 27.2012 27.4553 27.9960 28.1081 28.7524 29.1347 29.2604 29.4963 30.2356 30.7407 31.4196 31.5516 31.7025 32.0305 32.3888 32.7322 33.2754 33.3321 33.5314 33.8354 34.1160 35.0073 35.4465 35.7211 37.3069 38.1656 39.3644 40.5388 46.7795 47.7352 48.0738 48.1298 48.2373 48.3054 48.3433 48.3731 48.4657 48.5387 48.5639 48.6257 48.6735 48.7118 48.8313 48.8478 48.8993 48.9242 49.0630 49.0856 49.1878 49.2664 49.3377 49.4874 49.6375 50.6865 51.1108 51.9726 52.5037 53.0737 53.3122 53.8398 54.2983 54.5351 55.4159 56.0272 68.0073 68.2423 68.7340 69.1794 69.3053 69.7321 70.1478 70.2252 71.5296 73.9152 74.3934 74.6136 74.8067 75.1805 75.2852 75.7381 76.0742 76.6638 687.2792 689.1962 689.4700 693.5160 693.7547 694.5003 696.3273 696.5183 696.9148 -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 -0.914399 0.464344 0.456801 0.458421 0.458486 0.463619 -0.905142 0.467505 -0.900242 0.470764 0.471831 0.472684 -0.915535 0.459530 -0.914482 0.462305 -0.918593 0.452479 -0.918141 0.461235 0.457743 -0.943498 0.458142 0.448636 -0.955122 0.451865 0.448764 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 8.9144 0.5357 0.5432 0.5416 0.5415 0.5364 8.9051 0.5325 8.9002 0.5292 0.5282 0.5273 8.9155 0.5405 8.9145 0.5377 8.9186 0.5475 8.9181 0.5388 0.5423 8.9435 0.5419 0.5514 8.9551 0.5481 0.5512 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 -0.9144 0.4643 0.4568 0.4584 0.4585 0.4636 -0.9051 0.4675 -0.9002 0.4708 0.4718 0.4727 -0.9155 0.4595 -0.9145 0.4623 -0.9186 0.4525 -0.9181 0.4612 0.4577 -0.9435 0.4581 0.4486 -0.9551 0.4519 0.4488 1.6264 0.8075 0.7756 0.7786 0.8164 0.8105 1.6816 0.7658 1.6931 0.7630 0.8055 0.8036 1.6248 0.7759 1.6290 0.8108 1.6237 0.7929 1.6213 0.8134 0.7748 1.6060 0.8118 0.8259 1.5881 0.8234 0.8268 1.6264 0.8075 0.7756 0.7786 0.8164 0.8105 1.6816 0.7658 1.6931 0.7630 0.8055 0.8036 1.6248 0.7759 1.6290 0.8108 1.6237 0.7929 1.6213 0.8134 0.7748 1.6060 0.8118 0.8259 1.5881 0.8234 0.8268 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6690 0.7768 0.1522 0.1370 0.7694 0.6643 0.1497 0.1449 0.6649 0.7639 0.6060 0.1419 0.1274 0.7610 0.6062 0.1969 0.1938 0.7706 0.1465 0.6665 0.7593 0.1571 0.6543 0.7756 0.1567 0.6845 0.6799 0.6662 0.6747 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010561896 -686.524504293419 -0.92186 -0.13243 -1.05429 1.75679 0.05925 1.81603 -0.85239 0.04792 -0.80448 2.24871 5.71576 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:1.3954,2.7449,1.284;.5031,2.3425,1.337;1.2931,3.4678,.6585;-.2198,-1.8329,-1.9839;-1.6866,-2.3634,-.3549;-1.3536,1.1578,-.4309;1.4395,-1.4715,.6381;2.1568,-2.0421,.9298;-1.0344,1.5071,1.2569;-1.7654,1.9453,1.7046;1.8675,-.6315,.3126;-.983,.5917,1.6469;-2.4385,-2.2605,.2682;-2.9663,-1.5501,-.1086;-.1897,-2.5092,-1.3011;.4474,-2.1589,-.6411;-1.4958,.8991,-1.3672;-1.6603,-.0487,-1.3251;.9484,.9274,-2.5514;.058,.9464,-2.1332;1.0711,1.8136,-2.9063;-.8281,-.9762,2.1438;.0364,-1.1792,1.7336;-1.4667,-1.434,1.5586;2.4897,.7534,-.2996;1.9797,.8384,-1.1355;2.1473,1.4729,.2713; 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 604.8989994544 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 3.026e-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 0.014 sec Total time needed 0.024 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:1.3954,2.7449,1.284;.5031,2.3425,1.337;1.2931,3.4678,.6585;-.2198,-1.8329,-1.9839;-1.6866,-2.3634,-.3549;-1.3536,1.1578,-.4309;1.4395,-1.4715,.6381;2.1568,-2.0421,.9298;-1.0344,1.5071,1.2569;-1.7654,1.9453,1.7046;1.8675,-.6315,.3126;-.983,.5917,1.6469;-2.4385,-2.2605,.2682;-2.9663,-1.5501,-.1086;-.1897,-2.5092,-1.3011;.4474,-2.1589,-.6411;-1.4958,.8991,-1.3672;-1.6603,-.0487,-1.3251;.9484,.9274,-2.5514;.058,.9464,-2.1332;1.0711,1.8136,-2.9063;-.8281,-.9762,2.1438;.0364,-1.1792,1.7336;-1.4667,-1.434,1.5586;2.4897,.7534,-.2996;1.9797,.8384,-1.1355;2.1473,1.4729,.2713; 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 1971 GEPOL Volume 1049.5251 GEPOL Surface-area 849.9386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -686.59025656 604.89899945 -1291.48925601 -2151.11048063 859.62122462 -0.08549032 -1368.88357074 682.29331418 2.00629779 45.000058693997 45.000058693997 90.000117387993 -45.103392237579 -4.022093057253 -49.125485294831 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 -530.3612 -530.2313 -530.1093 -530.0770 -530.0541 -530.0174 -530.0059 -529.8684 -529.7372 -30.5673 -30.3459 -30.1976 -30.1393 -29.9747 -29.8764 -29.7129 -29.5176 -29.3618 -16.1767 -16.0557 -16.0164 -15.8714 -15.8653 -15.7843 -15.7568 -15.6516 -15.6184 -13.3591 -13.0415 -12.8612 -12.4347 -12.3136 -12.2295 -11.9633 -11.7223 -11.4150 -10.2216 -10.1465 -10.0099 -9.9798 -9.9114 -9.9002 -9.8612 -9.8053 -9.7508 2.4211 3.8532 4.2545 4.4134 5.1621 5.4919 6.3852 6.7092 7.0403 8.1860 8.4136 8.4879 8.7382 9.4114 9.6244 9.7528 10.1974 10.2441 21.9529 22.3726 23.0549 23.3613 23.6521 23.7194 24.0298 24.2476 24.4571 24.6250 25.3588 25.6239 25.9414 26.2537 26.3124 26.7205 26.7984 27.1898 27.4570 27.9953 28.1170 28.7590 29.1402 29.2717 29.4809 30.2227 30.7285 31.4211 31.5620 31.7116 32.0165 32.3865 32.7217 33.2703 33.3384 33.5337 33.8417 34.1020 35.0372 35.4673 35.6982 37.2862 38.1644 39.3455 40.5703 46.7797 47.7350 48.0735 48.1326 48.2379 48.3022 48.3420 48.3731 48.4650 48.5364 48.5535 48.6251 48.6722 48.7122 48.8333 48.8462 48.9004 48.9282 49.0676 49.0829 49.1907 49.2652 49.3409 49.4867 49.6191 50.6860 51.1167 51.9717 52.5273 53.0614 53.3140 53.8490 54.2985 54.5268 55.3979 56.0298 67.9739 68.2065 68.7368 69.1617 69.3020 69.7228 70.1495 70.2429 71.5152 73.9102 74.3816 74.6276 74.8000 75.1884 75.2415 75.7157 76.0639 76.6806 687.2828 689.1968 689.4580 693.5200 693.7288 694.4902 696.3065 696.5217 696.9051 -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 -0.914280 0.464141 0.456764 0.458231 0.458159 0.463507 -0.905224 0.467583 -0.900219 0.470621 0.471973 0.472617 -0.915250 0.459719 -0.914828 0.462207 -0.918369 0.452848 -0.918054 0.461279 0.457736 -0.943718 0.458042 0.448778 -0.954883 0.451893 0.448726 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 8.9143 0.5359 0.5432 0.5418 0.5418 0.5365 8.9052 0.5324 8.9002 0.5294 0.5280 0.5274 8.9152 0.5403 8.9148 0.5378 8.9184 0.5472 8.9181 0.5387 0.5423 8.9437 0.5420 0.5512 8.9549 0.5481 0.5513 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 -0.9143 0.4641 0.4568 0.4582 0.4582 0.4635 -0.9052 0.4676 -0.9002 0.4706 0.4720 0.4726 -0.9152 0.4597 -0.9148 0.4622 -0.9184 0.4528 -0.9181 0.4613 0.4577 -0.9437 0.4580 0.4488 -0.9549 0.4519 0.4487 1.6265 0.8077 0.7756 0.7790 0.8167 0.8106 1.6815 0.7658 1.6931 0.7631 0.8053 0.8037 1.6253 0.7757 1.6284 0.8110 1.6240 0.7923 1.6213 0.8134 0.7748 1.6057 0.8119 0.8258 1.5882 0.8234 0.8268 1.6265 0.8077 0.7756 0.7790 0.8167 0.8106 1.6815 0.7658 1.6931 0.7631 0.8053 0.8037 1.6253 0.7757 1.6284 0.8110 1.6240 0.7923 1.6213 0.8134 0.7748 1.6057 0.8119 0.8258 1.5882 0.8234 0.8268 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6691 0.7768 0.1522 0.1372 0.7693 0.6650 0.1495 0.1445 0.6654 0.7638 0.6058 0.1422 0.1274 0.7612 0.6063 0.1968 0.1938 0.7705 0.1467 0.6664 0.7595 0.1568 0.6547 0.7756 0.1563 0.6846 0.6796 0.6665 0.6748 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010553967 -686.524557361155 -0.92760 -0.13157 -1.05917 1.75348 0.06029 1.81377 -0.84060 0.04599 -0.79461 2.24566 5.70803 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:1.4056,2.7341,1.3046;.5093,2.3375,1.3434;1.3155,3.462,.6817;-.2216,-1.8069,-1.9672;-1.6804,-2.3699,-.3467;-1.3719,1.1581,-.4516;1.4473,-1.478,.6447;2.1656,-2.0468,.9386;-1.0321,1.5104,1.235;-1.7601,1.9506,1.6857;1.873,-.638,.3159;-.9801,.5967,1.6283;-2.4314,-2.2699,.2776;-2.9642,-1.5638,-.1009;-.1831,-2.4996,-1.2992;.4546,-2.1597,-.6339;-1.5158,.901,-1.3877;-1.6935,-.0438,-1.3458;.9417,.9328,-2.551;.0463,.9454,-2.1431;1.0628,1.8201,-2.9025;-.8245,-.9668,2.1393;.0407,-1.1749,1.7333;-1.4626,-1.4319,1.5588;2.4853,.7478,-.2991;1.9711,.8386,-1.1316;2.1484,1.4641,.2789; 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 604.6725799113 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 3.021e-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 0.020 sec Total time needed 0.030 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:1.4056,2.7341,1.3046;.5093,2.3375,1.3434;1.3155,3.462,.6817;-.2216,-1.8069,-1.9672;-1.6804,-2.3699,-.3467;-1.3719,1.1581,-.4516;1.4473,-1.478,.6447;2.1656,-2.0468,.9386;-1.0321,1.5104,1.235;-1.7601,1.9506,1.6857;1.873,-.638,.3159;-.9801,.5967,1.6283;-2.4314,-2.2699,.2776;-2.9642,-1.5638,-.1009;-.1831,-2.4996,-1.2992;.4546,-2.1597,-.6339;-1.5158,.901,-1.3877;-1.6935,-.0438,-1.3458;.9417,.9328,-2.551;.0463,.9454,-2.1431;1.0628,1.8201,-2.9025;-.8245,-.9668,2.1393;.0407,-1.1749,1.7333;-1.4626,-1.4319,1.5588;2.4853,.7478,-.2991;1.9711,.8386,-1.1316;2.1484,1.4641,.2789; 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 1971 GEPOL Volume 1049.5742 GEPOL Surface-area 850.3593 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59027175 604.67257991 -1291.26285167 -2150.66856618 859.40571452 -0.08570398 -1368.87993260 682.28966084 2.00630320 45.000057228668 45.000057228668 90.000114457337 -45.102807949415 -4.021967117091 -49.124775066506 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 -530.3622 -530.2313 -530.1085 -530.0798 -530.0580 -530.0271 -530.0046 -529.8653 -529.7406 -30.5656 -30.3429 -30.1981 -30.1382 -29.9700 -29.8718 -29.7138 -29.5157 -29.3636 -16.1730 -16.0549 -16.0117 -15.8629 -15.8510 -15.7939 -15.7543 -15.6547 -15.6233 -13.3593 -13.0354 -12.8597 -12.4311 -12.3165 -12.2328 -11.9627 -11.7261 -11.4124 -10.2171 -10.1444 -10.0111 -9.9801 -9.9097 -9.9024 -9.8642 -9.8041 -9.7544 2.4154 3.8444 4.2504 4.4067 5.1509 5.4986 6.3738 6.7098 7.0418 8.2061 8.4065 8.4753 8.7443 9.4000 9.6276 9.7539 10.1976 10.2436 21.9567 22.3637 23.0805 23.3668 23.6528 23.7169 24.0454 24.2653 24.4620 24.6234 25.3638 25.6321 25.9297 26.2473 26.2941 26.7226 26.7802 27.1698 27.4579 27.9924 28.1273 28.7550 29.1499 29.2880 29.4487 30.2140 30.7073 31.4211 31.5816 31.7194 31.9951 32.3813 32.7039 33.2483 33.3527 33.5365 33.8383 34.0779 35.0764 35.5075 35.6592 37.2391 38.1704 39.3373 40.6154 46.7810 47.7387 48.0713 48.1392 48.2377 48.2958 48.3408 48.3764 48.4616 48.5327 48.5479 48.6278 48.6710 48.7141 48.8340 48.8466 48.9024 48.9320 49.0673 49.0831 49.1965 49.2736 49.3471 49.4861 49.5921 50.6814 51.1198 51.9604 52.5661 53.0296 53.3195 53.8652 54.2947 54.5057 55.3811 56.0369 67.9311 68.1676 68.7513 69.1323 69.2898 69.6947 70.1442 70.2500 71.4948 73.8972 74.3388 74.6284 74.7819 75.1902 75.2121 75.6976 76.0552 76.7110 687.2853 689.1964 689.4352 693.5326 693.7107 694.4709 696.2949 696.5302 696.8933 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 -0.914388 0.463871 0.456787 0.457874 0.457762 0.463329 -0.905469 0.467664 -0.900098 0.470457 0.472249 0.472529 -0.915019 0.459881 -0.915471 0.462256 -0.917990 0.453640 -0.917874 0.461309 0.457745 -0.944000 0.457929 0.448898 -0.954505 0.451943 0.448690 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 8.9144 0.5361 0.5432 0.5421 0.5422 0.5367 8.9055 0.5323 8.9001 0.5295 0.5278 0.5275 8.9150 0.5401 8.9155 0.5377 8.9180 0.5464 8.9179 0.5387 0.5423 8.9440 0.5421 0.5511 8.9545 0.5481 0.5513 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 -0.9144 0.4639 0.4568 0.4579 0.4578 0.4633 -0.9055 0.4677 -0.9001 0.4705 0.4722 0.4725 -0.9150 0.4599 -0.9155 0.4623 -0.9180 0.4536 -0.9179 0.4613 0.4577 -0.9440 0.4579 0.4489 -0.9545 0.4519 0.4487 1.6263 0.8080 0.7756 0.7796 0.8171 0.8106 1.6814 0.7658 1.6933 0.7632 0.8049 0.8038 1.6256 0.7755 1.6274 0.8110 1.6245 0.7911 1.6215 0.8133 0.7748 1.6053 0.8121 0.8257 1.5884 0.8233 0.8269 1.6263 0.8080 0.7756 0.7796 0.8171 0.8106 1.6814 0.7658 1.6933 0.7632 0.8049 0.8038 1.6256 0.7755 1.6274 0.8110 1.6245 0.7911 1.6215 0.8133 0.7748 1.6053 0.8121 0.8257 1.5884 0.8233 0.8269 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6690 0.7768 0.1521 0.1376 0.7691 0.6655 0.1495 0.1439 0.6661 0.7637 0.6053 0.1426 0.1274 0.7614 0.6065 0.1968 0.1938 0.7704 0.1472 0.6661 0.7599 0.1562 0.6552 0.7756 0.1559 0.6846 0.6791 0.6669 0.6748 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010540440 -686.524628294259 -0.94282 -0.13019 -1.07301 1.75929 0.06210 1.82139 -0.82166 0.04302 -0.77864 2.25280 5.72616 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:1.4307,2.6987,1.3601;.5215,2.323,1.3519;1.3814,3.4485,.7543;-.2279,-1.74,-1.9218;-1.6596,-2.3881,-.3254;-1.4095,1.1609,-.5097;1.4668,-1.4954,.6625;2.1896,-2.0564,.963;-1.0293,1.5183,1.1732;-1.7473,1.9653,1.6331;1.8845,-.6545,.3245;-.9755,.6091,1.5758;-2.4076,-2.2894,.3024;-2.9536,-1.5968,-.0838;-.1655,-2.4758,-1.2963;.474,-2.1632,-.618;-1.573,.9073,-1.4431;-1.7866,-.0298,-1.4001;.9195,.945,-2.5479;.0116,.9419,-2.1666;1.0387,1.8362,-2.8879;-.8135,-.9395,2.1293;.054,-1.1629,1.7358;-1.4493,-1.4269,1.5632;2.474,.7324,-.2995;1.9447,.8372,-1.1206;2.1547,1.4412,.2978; 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 604.1831056978 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 3.011e-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 0.021 sec Total time needed 0.031 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:1.4307,2.6987,1.3601;.5215,2.323,1.3519;1.3814,3.4485,.7543;-.2279,-1.74,-1.9218;-1.6596,-2.3881,-.3254;-1.4095,1.1609,-.5097;1.4668,-1.4954,.6625;2.1896,-2.0564,.963;-1.0293,1.5183,1.1732;-1.7473,1.9653,1.6331;1.8845,-.6545,.3245;-.9755,.6091,1.5758;-2.4076,-2.2894,.3024;-2.9536,-1.5968,-.0838;-.1655,-2.4758,-1.2963;.474,-2.1632,-.618;-1.573,.9073,-1.4431;-1.7866,-.0298,-1.4001;.9195,.945,-2.5479;.0116,.9419,-2.1666;1.0387,1.8362,-2.8879;-.8135,-.9395,2.1293;.054,-1.1629,1.7358;-1.4493,-1.4269,1.5632;2.474,.7324,-.2995;1.9447,.8372,-1.1206;2.1547,1.4412,.2978; 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 1966 GEPOL Volume 1049.5504 GEPOL Surface-area 850.5801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59019148 604.18310570 -1290.77329718 -2149.72394934 858.95065216 -0.08617115 -1368.85206634 682.26187486 2.00634407 45.000040582708 45.000040582708 90.000081165416 -45.099159002577 -4.021536082055 -49.120695084632 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 -530.3637 -530.2266 -530.1175 -530.0781 -530.0646 -530.0376 -530.0108 -529.8567 -529.7556 -30.5576 -30.3330 -30.1965 -30.1284 -29.9502 -29.8538 -29.7092 -29.5058 -29.3630 -16.1631 -16.0546 -15.9936 -15.8404 -15.8207 -15.8077 -15.7396 -15.6646 -15.6219 -13.3612 -13.0164 -12.8500 -12.4189 -12.3212 -12.2373 -11.9626 -11.7347 -11.4052 -10.2084 -10.1374 -10.0121 -9.9796 -9.9060 -9.9019 -9.8698 -9.7975 -9.7621 2.3953 3.8170 4.2376 4.3898 5.1143 5.5153 6.3332 6.7069 7.0417 8.2335 8.3918 8.4417 8.7561 9.3651 9.6334 9.7482 10.1868 10.2350 21.9480 22.3421 23.1457 23.3782 23.6518 23.7148 24.0778 24.2987 24.5076 24.6256 25.3724 25.6477 25.8729 26.2043 26.2631 26.7055 26.7689 27.1246 27.4608 27.9883 28.1594 28.7569 29.1598 29.3216 29.3676 30.1838 30.6316 31.4037 31.6299 31.7444 31.9380 32.3930 32.6512 33.1667 33.3901 33.5493 33.8248 34.0304 35.1716 35.5387 35.6617 37.1583 38.2059 39.2779 40.7058 46.7794 47.7440 48.0613 48.1465 48.2373 48.2854 48.3399 48.3920 48.4603 48.5122 48.5483 48.6361 48.6697 48.7278 48.8375 48.8536 48.9085 48.9369 49.0552 49.1024 49.2053 49.3071 49.3628 49.4756 49.5379 50.6707 51.1225 51.9283 52.6467 52.9633 53.3291 53.9072 54.2809 54.4482 55.3274 56.0452 67.7708 68.0706 68.7660 69.0227 69.2756 69.6151 70.1253 70.2718 71.4360 73.8685 74.1641 74.6232 74.7564 75.0658 75.1831 75.6267 76.0445 76.7482 687.2852 689.1876 689.3792 693.5387 693.6622 694.4256 696.2608 696.5486 696.8630 -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 -0.914251 0.462910 0.456725 0.456554 0.456707 0.463326 -0.905923 0.467730 -0.899836 0.470175 0.472691 0.472390 -0.914488 0.460269 -0.916333 0.462213 -0.917377 0.455579 -0.917628 0.461529 0.457865 -0.944702 0.457504 0.449390 -0.953815 0.452084 0.448715 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 8.9143 0.5371 0.5433 0.5434 0.5433 0.5367 8.9059 0.5323 8.8998 0.5298 0.5273 0.5276 8.9145 0.5397 8.9163 0.5378 8.9174 0.5444 8.9176 0.5385 0.5421 8.9447 0.5425 0.5506 8.9538 0.5479 0.5513 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 -0.9143 0.4629 0.4567 0.4566 0.4567 0.4633 -0.9059 0.4677 -0.8998 0.4702 0.4727 0.4724 -0.9145 0.4603 -0.9163 0.4622 -0.9174 0.4556 -0.9176 0.4615 0.4579 -0.9447 0.4575 0.4494 -0.9538 0.4521 0.4487 1.6261 0.8087 0.7757 0.7818 0.8182 0.8103 1.6811 0.7659 1.6935 0.7634 0.8040 0.8040 1.6262 0.7750 1.6256 0.8112 1.6258 0.7880 1.6216 0.8129 0.7746 1.6046 0.8126 0.8252 1.5888 0.8231 0.8269 1.6261 0.8087 0.7757 0.7818 0.8182 0.8103 1.6811 0.7659 1.6935 0.7634 0.8040 0.8040 1.6262 0.7750 1.6256 0.8112 1.6258 0.7880 1.6216 0.8129 0.7746 1.6046 0.8126 0.8252 1.5888 0.8231 0.8269 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6688 0.7768 0.1520 0.1385 0.7688 0.6664 0.1501 0.1427 0.6669 0.7635 0.6044 0.1432 0.1274 0.7618 0.6066 0.1968 0.1939 0.7702 0.1483 0.6656 0.7609 0.1550 0.6560 0.7754 0.1551 0.6850 0.6776 0.6675 0.6748 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010511919 -686.524634716276 -0.96437 -0.12930 -1.09366 1.78240 0.06602 1.84842 -0.76240 0.03591 -0.72648 2.26728 5.76296 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:1.4207,2.7096,1.3385;.5167,2.3264,1.3472;1.3563,3.454,.7303;-.2231,-1.7725,-1.9423;-1.6654,-2.3785,-.3345;-1.3953,1.16,-.4871;1.4587,-1.4878,.6563;2.18,-2.0518,.9535;-1.0306,1.5146,1.1953;-1.7525,1.9593,1.6512;1.8798,-.6476,.3211;-.9774,.6039,1.5953;-2.4148,-2.2796,.292;-2.9559,-1.5813,-.0897;-.1729,-2.4857,-1.2965;.4665,-2.1603,-.6256;-1.552,.9059,-1.4217;-1.7521,-.0338,-1.3803;.9261,.9393,-2.5476;.0231,.9428,-2.1563;1.0468,1.8292,-2.8913;-.8174,-.9493,2.1341;.0494,-1.1667,1.7365;-1.4536,-1.4283,1.5623;2.4788,.7385,-.3001;1.9538,.8371,-1.1246;2.1535,1.4502,.2901; 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 604.5543911528 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 3.013e-02 Time for diagonalization 0.011 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 0.021 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:1.4207,2.7096,1.3385;.5167,2.3264,1.3472;1.3563,3.454,.7303;-.2231,-1.7725,-1.9423;-1.6654,-2.3785,-.3345;-1.3953,1.16,-.4871;1.4587,-1.4878,.6563;2.18,-2.0518,.9535;-1.0306,1.5146,1.1953;-1.7525,1.9593,1.6512;1.8798,-.6476,.3211;-.9774,.6039,1.5953;-2.4148,-2.2796,.292;-2.9559,-1.5813,-.0897;-.1729,-2.4857,-1.2965;.4665,-2.1603,-.6256;-1.552,.9059,-1.4217;-1.7521,-.0338,-1.3803;.9261,.9393,-2.5476;.0231,.9428,-2.1563;1.0468,1.8292,-2.8913;-.8174,-.9493,2.1341;.0494,-1.1667,1.7365;-1.4536,-1.4283,1.5623;2.4788,.7385,-.3001;1.9538,.8371,-1.1246;2.1535,1.4502,.2901; 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 1966 GEPOL Volume 1049.0666 GEPOL Surface-area 850.1471 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59030097 604.55439115 -1291.14469212 -2150.44667582 859.30198370 -0.08585444 -1368.87074784 682.28044687 2.00631684 45.000048978964 45.000048978964 90.000097957928 -45.101999271799 -4.021902245513 -49.123901517312 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 -530.3623 -530.2267 -530.1098 -530.0609 -530.0564 -530.0148 -530.0075 -529.8582 -529.7488 -30.5636 -30.3407 -30.1990 -30.1345 -29.9593 -29.8675 -29.7140 -29.5105 -29.3646 -16.1683 -16.0528 -16.0094 -15.8530 -15.8309 -15.8134 -15.7500 -15.6638 -15.6283 -13.3605 -13.0244 -12.8554 -12.4255 -12.3164 -12.2324 -11.9637 -11.7298 -11.4080 -10.2111 -10.1396 -10.0104 -9.9781 -9.9062 -9.9010 -9.8661 -9.7993 -9.7590 2.4108 3.8343 4.2467 4.3997 5.1344 5.5188 6.3529 6.7133 7.0493 8.2401 8.4041 8.4684 8.7576 9.3889 9.6422 9.7610 10.1981 10.2437 21.9536 22.3534 23.1269 23.3733 23.6501 23.7205 24.0639 24.2874 24.4895 24.6281 25.3727 25.6431 25.8914 26.2288 26.2750 26.7193 26.7677 27.1411 27.4599 27.9945 28.1493 28.7575 29.1548 29.3138 29.3991 30.2107 30.6777 31.4243 31.6206 31.7419 31.9689 32.3934 32.6789 33.2093 33.3887 33.5470 33.8366 34.0547 35.1369 35.5761 35.6155 37.1943 38.1975 39.3031 40.6843 46.7890 47.7493 48.0654 48.1458 48.2366 48.2900 48.3396 48.3854 48.4602 48.5232 48.5471 48.6332 48.6686 48.7204 48.8352 48.8490 48.9033 48.9329 49.0606 49.0941 49.2034 49.2904 49.3574 49.4821 49.5534 50.6737 51.1259 51.9471 52.6115 52.9936 53.3232 53.8857 54.2874 54.4623 55.3520 56.0380 67.8814 68.1424 68.7930 69.0985 69.3019 69.6806 70.1395 70.2655 71.4820 73.9168 74.2775 74.6534 74.8016 75.1565 75.2091 75.6838 76.0637 76.7268 687.2979 689.2096 689.4155 693.5511 693.7102 694.4694 696.2946 696.5521 696.8813 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 -0.914078 0.463220 0.456662 0.457088 0.457255 0.463417 -0.905743 0.467657 -0.899939 0.470314 0.472472 0.472482 -0.915016 0.460059 -0.915510 0.462163 -0.917805 0.454846 -0.917834 0.461464 0.457795 -0.944417 0.457693 0.449229 -0.954306 0.452035 0.448797 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 8.9141 0.5368 0.5433 0.5429 0.5427 0.5366 8.9057 0.5323 8.8999 0.5297 0.5275 0.5275 8.9150 0.5399 8.9155 0.5378 8.9178 0.5452 8.9178 0.5385 0.5422 8.9444 0.5423 0.5508 8.9543 0.5480 0.5512 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 -0.9141 0.4632 0.4567 0.4571 0.4573 0.4634 -0.9057 0.4677 -0.8999 0.4703 0.4725 0.4725 -0.9150 0.4601 -0.9155 0.4622 -0.9178 0.4548 -0.9178 0.4615 0.4578 -0.9444 0.4577 0.4492 -0.9543 0.4520 0.4488 1.6264 0.8086 0.7757 0.7808 0.8177 0.8103 1.6812 0.7659 1.6935 0.7633 0.8044 0.8039 1.6256 0.7753 1.6270 0.8113 1.6251 0.7892 1.6215 0.8131 0.7747 1.6049 0.8124 0.8254 1.5884 0.8232 0.8269 1.6264 0.8086 0.7757 0.7808 0.8177 0.8103 1.6812 0.7659 1.6935 0.7633 0.8044 0.8039 1.6256 0.7753 1.6270 0.8113 1.6251 0.7892 1.6215 0.8131 0.7747 1.6049 0.8124 0.8254 1.5884 0.8232 0.8269 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6689 0.7769 0.1522 0.1382 0.7690 0.6654 0.1503 0.1435 0.6662 0.7637 0.6048 0.1429 0.1275 0.7616 0.6063 0.1968 0.1940 0.7703 0.1480 0.6660 0.7606 0.1558 0.6555 0.7755 0.1555 0.6848 0.6781 0.6671 0.6747 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010526115 -686.524691408673 -0.95079 -0.12934 -1.08014 1.77387 0.06433 1.83820 -0.78651 0.03771 -0.74880 2.25973 5.74377 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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.9481,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1539,1.4504,.289; 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 604.7242946867 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 3.013e-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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.9481,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1539,1.4504,.289; 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 1966 GEPOL Volume 1048.7021 GEPOL Surface-area 849.7069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59035330 604.72429469 -1291.31464798 -2150.78853252 859.47388454 -0.08595581 -1368.88231041 682.29195711 2.00629994 45.000048592889 45.000048592889 90.000097185779 -45.103221683898 -4.022059449731 -49.125281133629 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 -530.3647 -530.2266 -530.1084 -530.0789 -530.0546 -530.0270 -530.0044 -529.8602 -529.7440 -30.5669 -30.3442 -30.1992 -30.1387 -29.9668 -29.8724 -29.7147 -29.5127 -29.3644 -16.1701 -16.0516 -16.0137 -15.8599 -15.8402 -15.8115 -15.7527 -15.6658 -15.6318 -13.3618 -13.0264 -12.8585 -12.4269 -12.3185 -12.2335 -11.9666 -11.7308 -11.4111 -10.2124 -10.1405 -10.0108 -9.9784 -9.9106 -9.9034 -9.8668 -9.8013 -9.7566 2.4113 3.8369 4.2480 4.4017 5.1374 5.5194 6.3563 6.7184 7.0556 8.2449 8.4064 8.4782 8.7578 9.3974 9.6537 9.7677 10.2016 10.2502 21.9497 22.3524 23.1300 23.3677 23.6480 23.7218 24.0591 24.2886 24.4917 24.6286 25.3730 25.6404 25.8865 26.2289 26.2759 26.7153 26.7655 27.1400 27.4596 27.9989 28.1491 28.7525 29.1540 29.3104 29.4035 30.2248 30.6853 31.4324 31.6287 31.7416 31.9812 32.3956 32.6866 33.2148 33.3929 33.5516 33.8391 34.0590 35.1368 35.5790 35.6200 37.1928 38.2121 39.3110 40.6908 46.7930 47.7526 48.0639 48.1452 48.2365 48.2879 48.3360 48.3831 48.4594 48.5252 48.5481 48.6331 48.6675 48.7166 48.8337 48.8467 48.9020 48.9289 49.0607 49.0936 49.2023 49.2918 49.3555 49.4804 49.5527 50.6684 51.1245 51.9431 52.6071 52.9928 53.3219 53.8793 54.2863 54.4550 55.3546 56.0323 67.8958 68.1633 68.8132 69.1083 69.3168 69.6816 70.1452 70.2623 71.5127 73.9266 74.3066 74.6565 74.8199 75.2092 75.2169 75.7143 76.0703 76.7177 687.2970 689.2149 689.4225 693.5551 693.7274 694.4869 696.3181 696.5592 696.8907 -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 -0.914450 0.463461 0.456844 0.457395 0.457329 0.463545 -0.905721 0.467594 -0.899964 0.470377 0.472332 0.472578 -0.915220 0.460010 -0.915602 0.462249 -0.917980 0.454920 -0.917967 0.461577 0.457742 -0.944413 0.457713 0.449275 -0.954532 0.452004 0.448905 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 8.9144 0.5365 0.5432 0.5426 0.5427 0.5365 8.9057 0.5324 8.9000 0.5296 0.5277 0.5274 8.9152 0.5400 8.9156 0.5378 8.9180 0.5451 8.9180 0.5384 0.5423 8.9444 0.5423 0.5507 8.9545 0.5480 0.5511 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 -0.9144 0.4635 0.4568 0.4574 0.4573 0.4635 -0.9057 0.4676 -0.9000 0.4704 0.4723 0.4726 -0.9152 0.4600 -0.9156 0.4622 -0.9180 0.4549 -0.9180 0.4616 0.4577 -0.9444 0.4577 0.4493 -0.9545 0.4520 0.4489 1.6260 0.8084 0.7755 0.7805 0.8177 0.8102 1.6811 0.7660 1.6936 0.7632 0.8046 0.8038 1.6253 0.7753 1.6271 0.8112 1.6250 0.7890 1.6213 0.8131 0.7747 1.6050 0.8124 0.8254 1.5882 0.8233 0.8268 1.6260 0.8084 0.7755 0.7805 0.8177 0.8102 1.6811 0.7660 1.6936 0.7632 0.8046 0.8038 1.6253 0.7753 1.6271 0.8112 1.6250 0.7890 1.6213 0.8131 0.7747 1.6050 0.8124 0.8254 1.5882 0.8233 0.8268 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6687 0.7768 0.1522 0.1382 0.7688 0.6650 0.1507 0.1439 0.6657 0.7637 0.6049 0.1426 0.1275 0.7615 0.6060 0.1969 0.1942 0.7703 0.1481 0.6662 0.7606 0.1562 0.6551 0.7755 0.1557 0.6848 0.6779 0.6670 0.6745 0 1 0 2 0 26 1 8 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 16 17 16 19 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010531080 -686.524704255852 -0.95385 -0.13124 -1.08509 1.78171 0.06478 1.84649 -0.77900 0.03815 -0.74085 2.26623 5.76031 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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.9481,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1539,1.4504,.289; 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 604.7242946867 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 3.013e-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 0.017 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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.9481,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1539,1.4504,.289; 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 1966 GEPOL Volume 1048.7021 GEPOL Surface-area 849.7069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59032444 604.72429469 -1291.31461913 -2150.78692442 859.47230530 -0.08595616 -1368.88044205 682.29011761 2.00630261 45.000048592523 45.000048592523 90.000097185047 -45.103169403767 -4.022057738760 -49.125227142526 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 -530.3648 -530.2256 -530.1094 -530.0725 -530.0544 -530.0179 -530.0049 -529.8590 -529.7443 -30.5666 -30.3435 -30.1992 -30.1377 -29.9648 -29.8715 -29.7143 -29.5120 -29.3640 -16.1700 -16.0511 -16.0131 -15.8588 -15.8389 -15.8116 -15.7521 -15.6654 -15.6314 -13.3614 -13.0257 -12.8584 -12.4261 -12.3175 -12.2330 -11.9658 -11.7301 -11.4104 -10.2122 -10.1398 -10.0104 -9.9778 -9.9095 -9.9018 -9.8657 -9.8008 -9.7563 2.4116 3.8375 4.2482 4.4020 5.1380 5.5199 6.3565 6.7188 7.0557 8.2455 8.4065 8.4790 8.7581 9.3976 9.6539 9.7680 10.2020 10.2503 21.9500 22.3527 23.1306 23.3678 23.6483 23.7220 24.0593 24.2889 24.4922 24.6292 25.3733 25.6407 25.8867 26.2296 26.2766 26.7160 26.7664 27.1404 27.4600 27.9993 28.1497 28.7527 29.1542 29.3110 29.4036 30.2254 30.6859 31.4329 31.6289 31.7422 31.9823 32.3959 32.6869 33.2152 33.3932 33.5528 33.8395 34.0596 35.1372 35.5797 35.6206 37.1929 38.2127 39.3114 40.6911 46.7935 47.7539 48.0641 48.1455 48.2365 48.2883 48.3366 48.3842 48.4596 48.5255 48.5485 48.6335 48.6678 48.7175 48.8343 48.8473 48.9023 48.9297 49.0611 49.0940 49.2028 49.2927 49.3561 49.4810 49.5533 50.6687 51.1253 51.9437 52.6071 52.9933 53.3222 53.8797 54.2867 54.4553 55.3552 56.0331 67.8965 68.1641 68.8137 69.1087 69.3176 69.6821 70.1454 70.2625 71.5130 73.9272 74.3082 74.6571 74.8201 75.2091 75.2174 75.7146 76.0705 76.7181 687.2983 689.2184 689.4230 693.5559 693.7299 694.4901 696.3188 696.5600 696.8912 -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 -0.914350 0.463429 0.456811 0.457383 0.457318 0.463556 -0.905711 0.467587 -0.899982 0.470383 0.472324 0.472578 -0.915234 0.460013 -0.915521 0.462211 -0.918003 0.454926 -0.917978 0.461595 0.457733 -0.944401 0.457708 0.449275 -0.954551 0.452007 0.448894 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 8.9144 0.5366 0.5432 0.5426 0.5427 0.5364 8.9057 0.5324 8.9000 0.5296 0.5277 0.5274 8.9152 0.5400 8.9155 0.5378 8.9180 0.5451 8.9180 0.5384 0.5423 8.9444 0.5423 0.5507 8.9546 0.5480 0.5511 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 -0.9144 0.4634 0.4568 0.4574 0.4573 0.4636 -0.9057 0.4676 -0.9000 0.4704 0.4723 0.4726 -0.9152 0.4600 -0.9155 0.4622 -0.9180 0.4549 -0.9180 0.4616 0.4577 -0.9444 0.4577 0.4493 -0.9546 0.4520 0.4489 1.6261 0.8084 0.7756 0.7805 0.8177 0.8102 1.6811 0.7660 1.6936 0.7632 0.8046 0.8038 1.6253 0.7753 1.6272 0.8112 1.6250 0.7890 1.6213 0.8131 0.7747 1.6050 0.8124 0.8254 1.5882 0.8233 0.8268 1.6261 0.8084 0.7756 0.7805 0.8177 0.8102 1.6811 0.7660 1.6936 0.7632 0.8046 0.8038 1.6253 0.7753 1.6272 0.8112 1.6250 0.7890 1.6213 0.8131 0.7747 1.6050 0.8124 0.8254 1.5882 0.8233 0.8268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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