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:-.5123,-.1003,-1.1895;1.0033,.33,-.9156;-.8995,-.0896,-2.0695;-.8035,1.5054,-.6544;.0792,-1.688,-1.1238;-.1989,.0669,1.8102;-1.673,-.832,.9942;-1.3578,-1.7355,1.0993;1.9088,.6015,-.5824;1.8928,1.5618,-.6175;-1.3219,-.5598,.0913;1.1481,.5335,1.267;.4548,-2.6028,-1.0498;1.3021,-2.4645,-.6185;-.9083,2.4022,-.251;-.5463,2.2818,.6309;.6178,.5235,2.0769; 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 290.5465407320 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 3.084e-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 0.010 sec Total time needed 0.014 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:-.5123,-.1003,-1.1895;1.0033,.33,-.9156;-.8995,-.0896,-2.0695;-.8035,1.5054,-.6544;.0792,-1.688,-1.1238;-.1989,.0669,1.8102;-1.673,-.832,.9942;-1.3578,-1.7355,1.0993;1.9088,.6015,-.5824;1.8928,1.5618,-.6175;-1.3219,-.5598,.0913;1.1481,.5335,1.267;.4548,-2.6028,-1.0498;1.3021,-2.4645,-.6185;-.9083,2.4022,-.251;-.5463,2.2818,.6309;.6178,.5235,2.0769; 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 1279 GEPOL Volume 698.4046 GEPOL Surface-area 588.2300 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22174429 290.54654073 -747.76828503 -1220.07868650 472.31040147 -0.12460366 -911.68667231 454.46492802 2.00606607 29.999943195784 29.999943195784 59.999886391569 -30.027835182685 -2.678602260031 -32.706437442716 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 -529.4697 -529.4519 -529.3890 -529.2554 -529.2500 -528.4472 -29.6743 -29.3490 -29.2849 -29.2182 -29.1343 -27.2515 -15.4550 -15.3297 -15.2212 -15.2009 -14.8731 -12.7735 -12.1425 -11.9442 -11.7674 -11.5169 -11.0025 -9.5397 -9.4567 -9.4537 -9.4010 -9.3550 -8.3928 -8.3534 3.2195 4.8571 5.2352 5.5218 6.1986 6.9120 8.6032 8.8203 9.8181 10.0912 10.4271 23.0645 23.3517 23.6502 23.8408 24.1216 25.2697 25.4390 25.6611 26.6445 26.7380 26.9111 27.1186 27.6147 27.6697 28.2990 28.8389 29.1207 30.1355 31.0699 32.5322 33.0756 33.5555 33.7559 34.1717 35.0444 35.8444 37.1107 38.5922 39.9402 46.7398 48.2178 48.4010 48.6382 48.9313 49.0413 49.3265 49.4221 49.4683 49.5303 49.6778 49.7852 50.1039 50.1775 50.3187 50.4063 50.5448 50.7111 51.5877 51.6980 53.3452 54.2511 54.8281 56.1449 58.1684 68.5402 69.0225 69.4706 69.8827 70.4966 71.9524 74.3072 75.0826 76.1333 77.2484 77.7667 686.3246 691.6692 693.1425 694.3669 694.4678 698.2589 -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 -0.959138 0.445454 0.413835 0.431666 0.434125 0.428800 -0.944272 0.438369 -0.946887 0.438809 0.446679 0.423713 -0.971585 0.435112 -0.970921 0.421713 -0.965473 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 8.9591 0.5545 0.5862 0.5683 0.5659 0.5712 8.9443 0.5616 8.9469 0.5612 0.5533 0.5763 8.9716 0.5649 8.9709 0.5783 8.9655 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 -0.9591 0.4455 0.4138 0.4317 0.4341 0.4288 -0.9443 0.4384 -0.9469 0.4388 0.4467 0.4237 -0.9716 0.4351 -0.9709 0.4217 -0.9655 1.6489 0.8380 0.8076 0.8536 0.8517 0.8464 1.5708 0.7962 1.5623 0.7954 0.8359 0.8479 1.4876 0.7958 1.4883 0.8234 1.5114 1.6489 0.8380 0.8076 0.8536 0.8517 0.8464 1.5708 0.7962 1.5623 0.7954 0.8359 0.8479 1.4876 0.7958 1.4883 0.8234 1.5114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2064 0.7944 0.1827 0.1884 0.2123 0.6154 0.6608 0.6513 0.1372 0.7112 0.7859 0.6092 0.7868 0.1225 0.7266 0.7976 0.7853 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006122734 -457.182870118229 0.42286 0.13452 0.55738 -0.20478 -0.03003 -0.23481 -0.92238 0.30744 -0.61494 0.86253 2.19238 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6015,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.2499;-.5438,2.2822,.6292;.6203,.5184,2.0796; 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 290.5453338296 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 3.077e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.038 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6015,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.2499;-.5438,2.2822,.6292;.6203,.5184,2.0796; 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 1277 GEPOL Volume 698.3100 GEPOL Surface-area 588.2386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22177625 290.54533383 -747.76711008 -1220.06881554 472.30170546 -0.12482154 -911.68683991 454.46506367 2.00606584 29.999937626000 29.999937626000 59.999875251999 -30.027884581539 -2.678640615916 -32.706525197455 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 -529.4642 -529.4517 -529.3907 -529.2517 -529.2469 -528.4553 -29.6724 -29.3510 -29.2824 -29.2189 -29.1318 -27.2578 -15.4551 -15.3269 -15.2136 -15.1934 -14.8733 -12.7781 -12.1455 -11.9464 -11.7679 -11.5161 -11.0048 -9.5314 -9.4613 -9.4523 -9.4007 -9.3555 -8.3970 -8.3554 3.2185 4.8490 5.2412 5.5258 6.1972 6.9252 8.6067 8.8208 9.8312 10.0965 10.4293 23.0550 23.3549 23.6531 23.8343 24.1113 25.2813 25.4543 25.6776 26.6361 26.7399 26.9090 27.1207 27.6138 27.6753 28.3041 28.8447 29.1135 30.1156 31.0810 32.5364 33.0775 33.5521 33.7634 34.1725 35.0515 35.8470 37.0906 38.6038 39.9727 46.7425 48.2266 48.3968 48.6381 48.9302 49.0372 49.3255 49.4324 49.4668 49.5277 49.6759 49.7770 50.1039 50.1782 50.3230 50.4021 50.5596 50.7104 51.5887 51.6921 53.3528 54.2580 54.8269 56.1495 58.1619 68.5415 69.0242 69.4993 69.8855 70.5026 71.9766 74.2785 75.0975 76.1810 77.2560 77.7703 686.3272 691.6714 693.1713 694.3872 694.4961 698.2643 -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 -0.959285 0.445562 0.413954 0.431784 0.434272 0.428619 -0.944230 0.438328 -0.946558 0.438939 0.446654 0.423558 -0.971729 0.435077 -0.970748 0.421870 -0.966068 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 8.9593 0.5544 0.5860 0.5682 0.5657 0.5714 8.9442 0.5617 8.9466 0.5611 0.5533 0.5764 8.9717 0.5649 8.9707 0.5781 8.9661 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 -0.9593 0.4456 0.4140 0.4318 0.4343 0.4286 -0.9442 0.4383 -0.9466 0.4389 0.4467 0.4236 -0.9717 0.4351 -0.9707 0.4219 -0.9661 1.6488 0.8377 0.8074 0.8535 0.8516 0.8466 1.5709 0.7963 1.5630 0.7951 0.8360 0.8481 1.4873 0.7958 1.4885 0.8231 1.5104 1.6488 0.8377 0.8074 0.8535 0.8516 0.8466 1.5709 0.7963 1.5630 0.7951 0.8360 0.8481 1.4873 0.7958 1.4885 0.8231 1.5104 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2063 0.7942 0.1824 0.1888 0.2123 0.6153 0.6609 0.6512 0.1374 0.7111 0.7859 0.6093 0.7868 0.1231 0.7260 0.7976 0.7855 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006123253 -457.182888572583 0.43383 0.13377 0.56761 -0.18006 -0.02873 -0.20879 -0.93627 0.30506 -0.63121 0.87418 2.22200 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6015,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.2499;-.5438,2.2822,.6292;.6203,.5184,2.0796; 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 290.5453338296 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 3.077e-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 0.010 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6015,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.2499;-.5438,2.2822,.6292;.6203,.5184,2.0796; 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 1277 GEPOL Volume 698.3100 GEPOL Surface-area 588.2386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22178804 290.54533383 -747.76712187 -1220.06939696 472.30227509 -0.12482225 -911.68765686 454.46586882 2.00606408 29.999937623997 29.999937623997 59.999875247994 -30.027906310723 -2.678641792838 -32.706548103561 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 -529.4613 -529.4555 -529.4000 -529.2538 -529.2444 -528.4517 -29.6735 -29.3513 -29.2829 -29.2195 -29.1326 -27.2565 -15.4551 -15.3273 -15.2137 -15.1951 -14.8732 -12.7777 -12.1458 -11.9485 -11.7677 -11.5167 -11.0045 -9.5335 -9.4626 -9.4527 -9.4004 -9.3557 -8.3958 -8.3545 3.2185 4.8492 5.2414 5.5263 6.1970 6.9237 8.6071 8.8196 9.8317 10.0964 10.4294 23.0553 23.3545 23.6528 23.8346 24.1107 25.2809 25.4538 25.6777 26.6354 26.7400 26.9084 27.1198 27.6123 27.6749 28.3037 28.8448 29.1137 30.1158 31.0799 32.5356 33.0772 33.5520 33.7639 34.1728 35.0521 35.8475 37.0910 38.6038 39.9714 46.7425 48.2259 48.3957 48.6384 48.9296 49.0374 49.3255 49.4304 49.4659 49.5277 49.6754 49.7771 50.1041 50.1785 50.3221 50.4022 50.5588 50.7106 51.5892 51.6931 53.3529 54.2580 54.8254 56.1493 58.1620 68.5396 69.0239 69.4995 69.8863 70.5021 71.9773 74.2763 75.0976 76.1813 77.2560 77.7706 686.3275 691.6682 693.1700 694.3869 694.4939 698.2655 -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 -0.959216 0.445569 0.413939 0.431801 0.434257 0.428658 -0.944185 0.438321 -0.946598 0.438963 0.446638 0.423582 -0.971715 0.435065 -0.970770 0.421887 -0.966197 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 8.9592 0.5544 0.5861 0.5682 0.5657 0.5713 8.9442 0.5617 8.9466 0.5610 0.5534 0.5764 8.9717 0.5649 8.9708 0.5781 8.9662 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 -0.9592 0.4456 0.4139 0.4318 0.4343 0.4287 -0.9442 0.4383 -0.9466 0.4390 0.4466 0.4236 -0.9717 0.4351 -0.9708 0.4219 -0.9662 1.6489 0.8377 0.8075 0.8535 0.8516 0.8465 1.5709 0.7963 1.5630 0.7951 0.8361 0.8481 1.4873 0.7958 1.4885 0.8231 1.5102 1.6489 0.8377 0.8075 0.8535 0.8516 0.8465 1.5709 0.7963 1.5630 0.7951 0.8361 0.8481 1.4873 0.7958 1.4885 0.8231 1.5102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2064 0.7943 0.1824 0.1888 0.2123 0.6152 0.6609 0.6512 0.1375 0.7111 0.7859 0.6093 0.7868 0.1232 0.7259 0.7976 0.7855 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006123253 -457.182900361148 0.43383 0.13354 0.56738 -0.18006 -0.02889 -0.20895 -0.93627 0.30497 -0.63131 0.87414 2.22189