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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5927,.4792,-.2232;.8567,1.8224,.7494;.6872,.8826,-1.0935;-.9645,.8104,.1239;.2816,-1.0713,-.6099;2.915,-1.4138,-.2976;-2.7085,-1.4918,-.7741;-1.7921,-1.8057,-.8587;.9456,2.6361,1.3116;.0373,2.9317,1.4246;-2.5856,-.602,-.4014;2.1457,-.1178,-.0135;.0757,-2.0261,-.8375;.1817,-2.4914,-.0038;-1.9256,.9978,.3384;-2.0024,.7808,1.271;3.0417,-.5361,.0712; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.4233166727 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.936e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5927,.4792,-.2232;.8567,1.8224,.7494;.6872,.8826,-1.0935;-.9645,.8104,.1239;.2816,-1.0713,-.6099;2.915,-1.4138,-.2976;-2.7085,-1.4918,-.7741;-1.7921,-1.8057,-.8587;.9456,2.6361,1.3116;.0373,2.9317,1.4246;-2.5856,-.602,-.4014;2.1457,-.1178,-.0135;.0757,-2.0261,-.8375;.1817,-2.4914,-.0038;-1.9256,.9978,.3384;-2.0024,.7808,1.271;3.0417,-.5361,.0712; 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 1275 GEPOL Volume 697.9214 GEPOL Surface-area 589.9207 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.22132483 274.42331667 -731.64464150 -1187.58902717 455.94438567 -0.13302794 -911.70025744 454.47893261 2.00603415 29.999963503312 29.999963503312 59.999927006624 -30.031593537464 -2.678642314666 -32.710235852130 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.5577 -529.5567 -529.1903 -529.1758 -529.1200 -528.5440 -29.6856 -29.4431 -29.2315 -29.1367 -29.0206 -27.3155 -15.3955 -15.3778 -15.0613 -15.0138 -14.8634 -12.7858 -12.1295 -11.9519 -11.7480 -11.5225 -11.2616 -9.5296 -9.4935 -9.3297 -9.3243 -9.2981 -8.4357 -8.3434 3.3830 4.5163 5.3897 5.7993 5.9038 6.9422 8.4744 9.0613 9.9711 10.0679 10.4339 22.5095 23.4547 23.6505 24.3972 24.5238 25.1416 25.6501 25.8372 26.4265 26.5736 27.0317 27.2823 27.2948 27.7866 27.8398 28.1928 29.3823 31.0389 31.3320 31.6301 31.6767 33.0163 33.7902 34.3469 34.8572 35.1952 37.8374 38.6732 40.0500 46.7983 48.1044 48.6435 48.7700 48.9086 49.1058 49.2528 49.3307 49.5751 49.5910 49.6538 49.6850 49.9235 50.1696 50.3594 50.4103 50.4567 50.4640 51.2961 51.6058 53.0908 53.7586 54.9658 54.9853 58.3932 68.9680 69.4233 69.5853 70.0176 70.4490 71.3557 74.9856 75.7279 76.0733 77.3838 77.6636 686.3107 691.7852 693.7290 694.4086 694.8427 697.9466 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.950991 0.433236 0.414344 0.442453 0.442681 0.430202 -0.988148 0.426545 -0.975141 0.430369 0.426402 0.433253 -0.939668 0.444527 -0.939404 0.444553 -0.975214 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9510 0.5668 0.5857 0.5575 0.5573 0.5698 8.9881 0.5735 8.9751 0.5696 0.5736 0.5667 8.9397 0.5555 8.9394 0.5554 8.9752 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 -0.9510 0.4332 0.4143 0.4425 0.4427 0.4302 -0.9881 0.4265 -0.9751 0.4304 0.4264 0.4333 -0.9397 0.4445 -0.9394 0.4446 -0.9752 1.6715 0.8518 0.8041 0.8429 0.8425 0.8032 1.4735 0.8464 1.4787 0.8030 0.8465 0.8519 1.5783 0.7859 1.5785 0.7859 1.4786 1.6715 0.8518 0.8041 0.8429 0.8425 0.8032 1.4735 0.8464 1.4787 0.8030 0.8465 0.8519 1.5783 0.7859 1.5785 0.7859 1.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 0.7972 0.2115 0.2119 0.1924 0.6534 0.6143 0.6137 0.7973 0.7186 0.7188 0.1322 0.7973 0.1320 0.6533 0.7867 0.7867 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005410979 -457.183051521647 -0.23423 -0.20614 -0.44037 -0.32121 -0.16888 -0.49009 0.41911 0.08644 0.50555 0.83048 2.11091 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5888,.4797,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.926,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.5356138643 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.925e-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 0.020 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5888,.4797,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.926,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; 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 1273 GEPOL Volume 697.6766 GEPOL Surface-area 589.6393 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22135014 274.53561386 -731.75696401 -1187.81452879 456.05756479 -0.13311427 -911.70296007 454.48160993 2.00602828 29.999963412587 29.999963412587 59.999926825174 -30.032094341716 -2.678742190974 -32.710836532690 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.5613 -529.5594 -529.1715 -529.1665 -529.1215 -528.5465 -29.6815 -29.4359 -29.2362 -29.1428 -29.0142 -27.3219 -15.3927 -15.3810 -15.0672 -15.0100 -14.8624 -12.7928 -12.1262 -11.9486 -11.7488 -11.5219 -11.2581 -9.5288 -9.4892 -9.3293 -9.3244 -9.2967 -8.4389 -8.3416 3.3844 4.5127 5.3943 5.8045 5.9080 6.9397 8.4826 9.0659 9.9913 10.0658 10.4562 22.5105 23.4395 23.6435 24.4122 24.5308 25.1588 25.6552 25.8290 26.4102 26.5882 27.0514 27.2713 27.2957 27.7834 27.8428 28.1864 29.3969 31.0434 31.3294 31.6281 31.7004 33.0203 33.7758 34.3467 34.8861 35.1963 37.8196 38.6374 40.0511 46.8006 48.0920 48.6504 48.7751 48.9105 49.1092 49.2518 49.3361 49.5689 49.5917 49.6567 49.6822 49.9210 50.1683 50.3544 50.4117 50.4553 50.4611 51.3146 51.6047 53.0854 53.7682 54.9798 54.9865 58.4088 68.9840 69.4307 69.5837 70.0288 70.4717 71.3484 74.9820 75.7548 76.1204 77.3739 77.7369 686.3147 691.7821 693.7809 694.4418 694.8462 697.9507 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951136 0.433276 0.414397 0.442719 0.443026 0.430268 -0.988462 0.426560 -0.974934 0.430331 0.426362 0.433569 -0.939937 0.444507 -0.939789 0.444469 -0.975227 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9511 0.5667 0.5856 0.5573 0.5570 0.5697 8.9885 0.5734 8.9749 0.5697 0.5736 0.5664 8.9399 0.5555 8.9398 0.5555 8.9752 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 -0.9511 0.4333 0.4144 0.4427 0.4430 0.4303 -0.9885 0.4266 -0.9749 0.4303 0.4264 0.4336 -0.9399 0.4445 -0.9398 0.4445 -0.9752 1.6711 0.8519 0.8042 0.8425 0.8421 0.8031 1.4732 0.8464 1.4789 0.8030 0.8466 0.8515 1.5779 0.7860 1.5780 0.7861 1.4788 1.6711 0.8519 0.8042 0.8425 0.8421 0.8031 1.4732 0.8464 1.4789 0.8030 0.8466 0.8515 1.5779 0.7860 1.5780 0.7861 1.4788 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1917 0.7971 0.2122 0.2120 0.1917 0.6539 0.6134 0.6130 0.7974 0.7183 0.7185 0.1325 0.7974 0.1324 0.6535 0.7868 0.7867 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005415088 -457.183052348372 -0.23291 -0.19999 -0.43290 -0.33808 -0.16631 -0.50440 0.44653 0.08623 0.53276 0.85185 2.16524 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5888,.4797,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.926,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.5356138643 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.925e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.5888,.4797,-.2269;.8591,1.8221,.7455;.6861,.8828,-1.0963;-.9669,.805,.119;.2747,-1.0688,-.6111;2.9174,-1.4111,-.2887;-2.7078,-1.4908,-.774;-1.7911,-1.8058,-.8577;.9488,2.6303,1.3132;.0424,2.9276,1.4246;-2.5845,-.602,-.3981;2.138,-.1234,-.0006;.0752,-2.0248,-.8395;.1866,-2.4921,-.0065;-1.926,.9983,.3377;-2.0005,.7845,1.2722;3.042,-.5267,.0645; 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 1273 GEPOL Volume 697.6766 GEPOL Surface-area 589.6393 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22135485 274.53561386 -731.75696871 -1187.81502083 456.05805212 -0.13311373 -911.70312986 454.48177501 2.00602792 29.999963413151 29.999963413151 59.999926826303 -30.032101371700 -2.678741915831 -32.710843287531 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.5569 -529.5550 -529.1713 -529.1653 -529.1186 -528.5614 -29.6804 -29.4343 -29.2362 -29.1426 -29.0131 -27.3269 -15.3921 -15.3803 -15.0674 -15.0092 -14.8620 -12.7951 -12.1258 -11.9482 -11.7485 -11.5211 -11.2588 -9.5272 -9.4878 -9.3285 -9.3246 -9.2957 -8.4430 -8.3456 3.3842 4.5128 5.3941 5.8037 5.9083 6.9403 8.4815 9.0665 9.9910 10.0647 10.4551 22.5105 23.4395 23.6439 24.4126 24.5305 25.1588 25.6559 25.8292 26.4104 26.5883 27.0519 27.2722 27.2958 27.7843 27.8433 28.1868 29.3965 31.0443 31.3294 31.6288 31.6994 33.0196 33.7761 34.3471 34.8852 35.1971 37.8163 38.6340 40.0515 46.7997 48.0920 48.6512 48.7760 48.9112 49.1101 49.2528 49.3368 49.5691 49.5917 49.6574 49.6825 49.9202 50.1665 50.3531 50.4121 50.4558 50.4608 51.3132 51.6003 53.0845 53.7670 54.9807 54.9869 58.4084 68.9842 69.4303 69.5843 70.0292 70.4720 71.3458 74.9827 75.7543 76.1203 77.3739 77.7365 686.3116 691.7836 693.7820 694.4451 694.8476 697.9449 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.951407 0.433323 0.414496 0.442734 0.443037 0.430238 -0.988437 0.426538 -0.974975 0.430364 0.426341 0.433567 -0.939867 0.444476 -0.939722 0.444437 -0.975144 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9514 0.5667 0.5855 0.5573 0.5570 0.5698 8.9884 0.5735 8.9750 0.5696 0.5737 0.5664 8.9399 0.5555 8.9397 0.5556 8.9751 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 -0.9514 0.4333 0.4145 0.4427 0.4430 0.4302 -0.9884 0.4265 -0.9750 0.4304 0.4263 0.4336 -0.9399 0.4445 -0.9397 0.4444 -0.9751 1.6707 0.8518 0.8041 0.8425 0.8421 0.8031 1.4732 0.8464 1.4789 0.8030 0.8466 0.8515 1.5780 0.7860 1.5781 0.7861 1.4789 1.6707 0.8518 0.8041 0.8425 0.8421 0.8031 1.4732 0.8464 1.4789 0.8030 0.8466 0.8515 1.5780 0.7860 1.5781 0.7861 1.4789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1916 0.7970 0.2121 0.2119 0.1916 0.6539 0.6134 0.6131 0.7974 0.7183 0.7185 0.1325 0.7973 0.1324 0.6536 0.7868 0.7868 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005415088 -457.183057056800 -0.23291 -0.19992 -0.43283 -0.33808 -0.16617 -0.50426 0.44653 0.08593 0.53246 0.85155 2.16446