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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5984,-.5338,2.4893;-.1613,-.1476,2.0025;.2093,-1.2168,3.0441;-1.3401,2.8561,-.9769;.2145,-.0127,-1.8771;2.2777,-1.333,-.0324;-1.4452,.4345,.9564;-2.2984,.6337,1.3558;-.5772,-1.3762,-1.0917;-1.0613,-.8535,-.4322;-1.1721,1.2534,.4773;.2128,-1.6866,-.6004;.6541,.804,-2.2029;.2938,.9447,-3.084;-.5704,2.5274,-.5039;-.0931,1.9661,-1.1597;1.6766,-1.9428,.4062;1.3458,-1.4456,1.1875; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7604659008 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 3.371e-02 Time for diagonalization 0.004 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 0.019 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5984,-.5338,2.4893;-.1613,-.1476,2.0025;.2093,-1.2168,3.0441;-1.3401,2.8561,-.9769;.2145,-.0127,-1.8771;2.2777,-1.333,-.0324;-1.4452,.4345,.9564;-2.2984,.6337,1.3558;-.5772,-1.3762,-1.0917;-1.0613,-.8535,-.4322;-1.1721,1.2534,.4773;.2128,-1.6866,-.6004;.6541,.804,-2.2029;.2938,.9447,-3.084;-.5704,2.5274,-.5039;-.0931,1.9661,-1.1597;1.6766,-1.9428,.4062;1.3458,-1.4456,1.1875; 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 1335 GEPOL Volume 707.6976 GEPOL Surface-area 585.8263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71770801 292.76046590 -750.47817391 -1213.93186161 463.45368770 -0.05837727 -912.58879094 454.87108293 2.00625809 30.000009184386 30.000009184386 60.000018368771 -30.069170076596 -2.678285439289 -32.747455515884 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2791 -530.0684 -530.0606 -530.0577 -529.9894 -529.8323 -30.4891 -30.1954 -30.1030 -29.8310 -29.7532 -29.4527 -16.2156 -15.9313 -15.8457 -15.7836 -15.7226 -15.5802 -13.2069 -12.6513 -12.3492 -12.2786 -12.0370 -11.5522 -10.2168 -10.0191 -9.9631 -9.9197 -9.8702 -9.7572 3.1357 4.3228 4.5374 5.2929 5.4938 6.5120 8.0643 8.1007 8.6884 9.1755 9.5064 9.8234 22.2054 22.9742 23.2830 24.0300 24.2438 24.6082 25.1035 25.3576 25.6520 26.3794 26.7093 27.1012 27.6024 27.6770 28.2666 28.8033 29.3069 29.9343 31.0931 31.5453 31.6410 32.1466 32.7934 32.8600 33.3521 33.8530 35.2854 35.8158 38.3685 39.1016 45.8068 48.0868 48.2320 48.2539 48.2852 48.4309 48.4941 48.6458 48.6681 48.7285 48.8042 48.8902 49.1050 49.2265 49.3212 49.4538 49.6040 50.3556 51.5022 53.1525 53.4324 53.8907 54.5559 55.0110 67.9127 68.4523 68.7420 69.2495 69.8567 70.1576 73.5785 74.1591 74.4666 74.8561 75.0668 75.3595 686.1195 690.7437 692.1765 694.6865 694.8267 696.1919 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913927 0.463305 0.459102 0.458868 0.454110 0.455944 -0.900636 0.468493 -0.938775 0.447740 0.467822 0.448809 -0.915302 0.459406 -0.914413 0.460389 -0.916468 0.455536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9139 0.5367 0.5409 0.5411 0.5459 0.5441 8.9006 0.5315 8.9388 0.5523 0.5322 0.5512 8.9153 0.5406 8.9144 0.5396 8.9165 0.5445 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 -0.9139 0.4633 0.4591 0.4589 0.4541 0.4559 -0.9006 0.4685 -0.9388 0.4477 0.4678 0.4488 -0.9153 0.4594 -0.9144 0.4604 -0.9165 0.4555 1.6279 0.8096 0.7731 0.7740 0.8231 0.7769 1.6799 0.7658 1.6022 0.8187 0.8065 0.8253 1.6236 0.7736 1.6289 0.8147 1.6205 0.8201 1.6279 0.8096 0.7731 0.7740 0.8231 0.7769 1.6799 0.7658 1.6022 0.8187 0.8065 0.8253 1.6236 0.7736 1.6289 0.8147 1.6205 0.8201 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6672 0.7750 0.1567 0.1402 0.7746 0.1660 0.6554 0.7768 0.7636 0.1048 0.6344 0.7131 0.6778 0.1698 0.1498 0.7747 0.1615 0.6538 0.6627 0 1 0 2 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 9 6 10 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005736587 -457.675919251231 -1.86881 -0.10192 -1.97073 0.94234 0.15541 1.09775 -0.16837 0.10331 -0.06506 2.25678 5.73628 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.341,2.8536,-.9773;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6846,-.5971;.6569,.8043,-2.2061;.2877,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1875; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7976434185 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 3.369e-02 Time for diagonalization 0.004 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 0.025 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.341,2.8536,-.9773;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6846,-.5971;.6569,.8043,-2.2061;.2877,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1875; 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 1335 GEPOL Volume 707.5614 GEPOL Surface-area 585.6227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71774743 292.79764342 -750.51539085 -1214.00333844 463.48794759 -0.05852186 -912.59035431 454.87260689 2.00625481 30.000008269927 30.000008269927 60.000016539854 -30.069312122862 -2.678340899818 -32.747653022681 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2850 -530.0776 -530.0609 -530.0415 -529.9907 -529.8360 -30.4928 -30.1968 -30.1034 -29.8351 -29.7539 -29.4525 -16.2222 -15.9263 -15.8423 -15.7792 -15.7152 -15.5782 -13.2107 -12.6517 -12.3569 -12.2805 -12.0415 -11.5549 -10.2218 -10.0168 -9.9645 -9.9188 -9.8719 -9.7561 3.1378 4.3209 4.5411 5.2935 5.4950 6.5147 8.0641 8.1052 8.6938 9.1804 9.5125 9.8265 22.1978 22.9666 23.2746 24.0348 24.2364 24.6111 25.1024 25.3553 25.6564 26.3761 26.7142 27.1185 27.6157 27.6805 28.2698 28.8098 29.3221 29.9361 31.0961 31.5493 31.6513 32.1464 32.7987 32.8597 33.3625 33.8466 35.2996 35.8217 38.3585 39.0936 45.8092 48.0838 48.2305 48.2497 48.2830 48.4284 48.4892 48.6442 48.6699 48.7299 48.8061 48.8890 49.1175 49.2238 49.3138 49.4500 49.5963 50.3527 51.5064 53.1478 53.4394 53.8930 54.5468 55.0089 67.9223 68.4517 68.7569 69.2575 69.8714 70.1779 73.5865 74.1696 74.4566 74.8542 75.0838 75.3600 686.1210 690.7543 692.1922 694.6953 694.8348 696.2094 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913923 0.463340 0.459079 0.458934 0.454077 0.455947 -0.900668 0.468506 -0.938718 0.447806 0.467891 0.448827 -0.915476 0.459243 -0.914300 0.460267 -0.916389 0.455558 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9139 0.5367 0.5409 0.5411 0.5459 0.5441 8.9007 0.5315 8.9387 0.5522 0.5321 0.5512 8.9155 0.5408 8.9143 0.5397 8.9164 0.5444 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 -0.9139 0.4633 0.4591 0.4589 0.4541 0.4559 -0.9007 0.4685 -0.9387 0.4478 0.4679 0.4488 -0.9155 0.4592 -0.9143 0.4603 -0.9164 0.4556 1.6279 0.8095 0.7731 0.7740 0.8231 0.7769 1.6799 0.7658 1.6024 0.8187 0.8064 0.8253 1.6234 0.7737 1.6291 0.8149 1.6206 0.8200 1.6279 0.8095 0.7731 0.7740 0.8231 0.7769 1.6799 0.7658 1.6024 0.8187 0.8064 0.8253 1.6234 0.7737 1.6291 0.8149 1.6206 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6673 0.7750 0.1566 0.1401 0.7746 0.1665 0.6550 0.7768 0.7635 0.1051 0.6342 0.7127 0.6778 0.1698 0.1499 0.7748 0.1616 0.6539 0.6628 0 1 0 2 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 9 6 10 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005738420 -457.675926236833 -1.88352 -0.10333 -1.98685 0.94399 0.15466 1.09865 -0.15483 0.10566 -0.04916 2.27091 5.77220 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.341,2.8536,-.9773;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6846,-.5971;.6569,.8043,-2.2061;.2877,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1875; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7976434185 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 3.369e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.341,2.8536,-.9773;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6846,-.5971;.6569,.8043,-2.2061;.2877,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1875; 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 1335 GEPOL Volume 707.5614 GEPOL Surface-area 585.6227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71776518 292.79764342 -750.51540860 -1214.00336568 463.48795708 -0.05850076 -912.59055248 454.87278730 2.00625445 30.000008272550 30.000008272550 60.000016545100 -30.069321185424 -2.678342152583 -32.747663338008 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2737 -530.0733 -530.0620 -530.0578 -529.9918 -529.8324 -30.4914 -30.1974 -30.1039 -29.8331 -29.7550 -29.4525 -16.2199 -15.9271 -15.8419 -15.7792 -15.7171 -15.5771 -13.2092 -12.6529 -12.3571 -12.2799 -12.0437 -11.5537 -10.2184 -10.0178 -9.9640 -9.9202 -9.8724 -9.7560 3.1381 4.3210 4.5410 5.2943 5.4943 6.5149 8.0647 8.1054 8.6938 9.1805 9.5124 9.8269 22.1978 22.9667 23.2750 24.0339 24.2368 24.6115 25.1027 25.3557 25.6569 26.3746 26.7145 27.1186 27.6162 27.6806 28.2689 28.8090 29.3220 29.9385 31.0968 31.5470 31.6528 32.1464 32.8000 32.8598 33.3614 33.8469 35.3003 35.8214 38.3596 39.0937 45.8094 48.0849 48.2319 48.2491 48.2826 48.4293 48.4888 48.6444 48.6693 48.7284 48.8068 48.8898 49.1162 49.2239 49.3145 49.4499 49.5956 50.3520 51.5072 53.1484 53.4394 53.8932 54.5466 55.0100 67.9221 68.4513 68.7577 69.2577 69.8703 70.1792 73.5872 74.1681 74.4571 74.8530 75.0842 75.3617 686.1217 690.7519 692.1932 694.6987 694.8330 696.2091 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913902 0.463322 0.459073 0.458919 0.454161 0.455937 -0.900621 0.468502 -0.938754 0.447822 0.467913 0.448825 -0.915582 0.459236 -0.914265 0.460188 -0.916367 0.455591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9139 0.5367 0.5409 0.5411 0.5458 0.5441 8.9006 0.5315 8.9388 0.5522 0.5321 0.5512 8.9156 0.5408 8.9143 0.5398 8.9164 0.5444 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 -0.9139 0.4633 0.4591 0.4589 0.4542 0.4559 -0.9006 0.4685 -0.9388 0.4478 0.4679 0.4488 -0.9156 0.4592 -0.9143 0.4602 -0.9164 0.4556 1.6279 0.8095 0.7731 0.7740 0.8230 0.7769 1.6800 0.7658 1.6024 0.8187 0.8064 0.8253 1.6233 0.7737 1.6291 0.8150 1.6207 0.8200 1.6279 0.8095 0.7731 0.7740 0.8230 0.7769 1.6800 0.7658 1.6024 0.8187 0.8064 0.8253 1.6233 0.7737 1.6291 0.8150 1.6207 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6673 0.7750 0.1566 0.1400 0.7746 0.1665 0.6548 0.7769 0.7635 0.1052 0.6342 0.7126 0.6777 0.1698 0.1499 0.7748 0.1617 0.6539 0.6628 0 1 0 2 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 9 6 10 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005738420 -457.675943991626 -1.88352 -0.10310 -1.98662 0.94399 0.15426 1.09826 -0.15483 0.10597 -0.04886 2.27051 5.77118