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:.7127,.29,-1.402;2.61,.0491,.8103;1.1087,.4851,-2.2545;-.5518,1.0899,-1.0893;.3264,-1.1583,-1.2049;.7246,.6614,1.7601;-1.9338,-.8448,.6101;-1.9129,-.0025,.1154;2.1156,.8519,.623;1.5981,.6411,-.2337;-1.2827,-1.3925,.1251;-.6708,.0174,1.8201;-.006,-2.0958,-.9679;-.5596,-2.3513,-1.7112;-1.4044,1.5505,-.7728;-1.1332,2.0125,.0264;-.0456,.5371,2.3497; 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 292.7883418037 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 2.773e-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 0.007 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:.7127,.29,-1.402;2.61,.0491,.8103;1.1087,.4851,-2.2545;-.5518,1.0899,-1.0893;.3264,-1.1583,-1.2049;.7246,.6614,1.7601;-1.9338,-.8448,.6101;-1.9129,-.0025,.1154;2.1156,.8519,.623;1.5981,.6411,-.2337;-1.2827,-1.3925,.1251;-.6708,.0174,1.8201;-.006,-2.0958,-.9679;-.5596,-2.3513,-1.7112;-1.4044,1.5505,-.7728;-1.1332,2.0125,.0264;-.0456,.5371,2.3497; 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 1250 GEPOL Volume 682.4733 GEPOL Surface-area 558.4017 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -457.22888621 292.78834180 -750.01722801 -1225.12248228 475.10525427 -0.12727161 -911.69862840 454.46974220 2.00607113 29.999969674107 29.999969674107 59.999939348215 -30.030786188657 -2.684421899153 -32.715208087810 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 -529.4544 -529.3422 -529.3246 -529.2923 -529.1206 -528.3829 -29.7011 -29.3267 -29.1812 -29.1530 -28.8708 -27.2769 -15.3625 -15.2415 -15.2090 -15.1706 -15.0380 -12.6765 -12.1505 -12.0105 -11.8991 -11.6166 -10.8397 -9.5172 -9.3515 -9.3432 -9.3094 -9.2596 -8.3436 -8.3233 3.4978 5.0131 5.1857 5.7192 6.5158 7.5697 9.1513 9.1886 9.8341 10.8907 11.0615 22.8897 23.2299 23.5585 23.6989 24.1506 24.8828 26.0388 26.0651 26.4275 26.7526 26.9412 27.4547 27.8019 28.2539 28.5488 29.2850 29.5331 31.1078 31.5958 32.3308 33.1634 33.3060 33.5057 34.1592 34.9308 35.6944 36.3549 39.4490 39.9839 47.6933 48.3775 48.7977 48.9619 49.1103 49.2144 49.2975 49.4242 49.5504 49.6374 49.7506 50.1103 50.2682 50.3287 50.5062 50.7066 50.8529 50.9515 51.3589 52.3751 53.2259 53.7884 55.1696 55.8710 56.2390 69.3852 69.8866 69.9662 70.4589 70.5348 71.8959 74.9328 75.2669 77.7127 78.7804 79.0755 687.0981 690.8262 694.7541 695.5208 696.1330 698.7657 -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 -0.974614 0.438297 0.413422 0.444318 0.445504 0.428732 -0.956881 0.431323 -0.951450 0.447589 0.433828 0.419360 -0.951004 0.439007 -0.950253 0.433850 -0.991027 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 8.9746 0.5617 0.5866 0.5557 0.5545 0.5713 8.9569 0.5687 8.9515 0.5524 0.5662 0.5806 8.9510 0.5610 8.9503 0.5662 8.9910 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 -0.9746 0.4383 0.4134 0.4443 0.4455 0.4287 -0.9569 0.4313 -0.9515 0.4476 0.4338 0.4194 -0.9510 0.4390 -0.9503 0.4338 -0.9910 1.6018 0.7910 0.8079 0.8354 0.8326 0.8501 1.5616 0.8434 1.5621 0.8304 0.8435 0.8540 1.5625 0.7908 1.5624 0.8006 1.4686 1.6018 0.7910 0.8079 0.8354 0.8326 0.8501 1.5616 0.8434 1.5621 0.8304 0.8435 0.8540 1.5625 0.7908 1.5624 0.8006 1.4686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.2446 0.2483 0.2494 0.7905 0.5869 0.5789 0.1572 0.6960 0.6953 0.6888 0.1297 0.1483 0.5765 0.1568 0.7245 0.7901 0.7873 0 2 0 3 0 4 0 9 1 8 3 14 4 12 5 8 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.005974186 -457.186879863347 1.08072 -0.17932 0.90140 -0.40121 -0.10520 -0.50641 -2.22070 0.20972 -2.01098 2.26120 5.74752 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2493;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; 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 292.8224848497 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 2.774e-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 0.009 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2493;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; 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 1248 GEPOL Volume 682.4275 GEPOL Surface-area 558.3121 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22891746 292.82248485 -750.05140230 -1225.17982377 475.12842147 -0.12727110 -911.70051173 454.47159427 2.00606710 29.999973249129 29.999973249129 59.999946498258 -30.030904392548 -2.684452276358 -32.715356668906 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 -529.4567 -529.3423 -529.3239 -529.2949 -529.1214 -528.3841 -29.7028 -29.3295 -29.1819 -29.1543 -28.8723 -27.2771 -15.3604 -15.2413 -15.2118 -15.1708 -15.0412 -12.6792 -12.1493 -12.0146 -11.9007 -11.6178 -10.8408 -9.5180 -9.3548 -9.3453 -9.3122 -9.2553 -8.3432 -8.3230 3.4953 5.0123 5.1842 5.7234 6.5247 7.5712 9.1468 9.1946 9.8392 10.8943 11.0600 22.8920 23.2356 23.5477 23.6811 24.1526 24.8872 26.0370 26.0676 26.4239 26.7512 26.9273 27.4659 27.8020 28.2470 28.5427 29.2919 29.5273 31.1021 31.6176 32.3373 33.1870 33.3201 33.5185 34.1552 34.9393 35.6866 36.3526 39.4497 40.0113 47.6935 48.3746 48.7986 48.9557 49.1059 49.2113 49.2891 49.4245 49.5520 49.6359 49.7564 50.1116 50.2676 50.3266 50.5078 50.7075 50.8500 50.9493 51.3753 52.3769 53.2253 53.8000 55.1915 55.8665 56.2369 69.3690 69.8698 69.9595 70.4610 70.5367 71.8955 74.9248 75.3243 77.7139 78.7835 79.0910 687.1039 690.8279 694.7532 695.5274 696.1419 698.7661 -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 -0.974521 0.438271 0.413445 0.444318 0.445466 0.428825 -0.956757 0.431361 -0.951417 0.447579 0.433845 0.419200 -0.950988 0.438993 -0.950288 0.433858 -0.991191 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 8.9745 0.5617 0.5866 0.5557 0.5545 0.5712 8.9568 0.5686 8.9514 0.5524 0.5662 0.5808 8.9510 0.5610 8.9503 0.5661 8.9912 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 -0.9745 0.4383 0.4134 0.4443 0.4455 0.4288 -0.9568 0.4314 -0.9514 0.4476 0.4338 0.4192 -0.9510 0.4390 -0.9503 0.4339 -0.9912 1.6022 0.7911 0.8079 0.8355 0.8327 0.8501 1.5617 0.8432 1.5623 0.8304 0.8435 0.8543 1.5625 0.7908 1.5624 0.8006 1.4683 1.6022 0.7911 0.8079 0.8355 0.8327 0.8501 1.5617 0.8432 1.5623 0.8304 0.8435 0.8543 1.5625 0.7908 1.5624 0.8006 1.4683 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7972 0.2446 0.2483 0.2496 0.7905 0.5870 0.5789 0.1575 0.6957 0.6954 0.6888 0.1298 0.1481 0.5763 0.1568 0.7246 0.7902 0.7874 0 2 0 3 0 4 0 9 1 8 3 14 4 12 5 8 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.005978020 -457.186886549085 1.07293 -0.17933 0.89360 -0.38592 -0.10569 -0.49161 -2.22869 0.20811 -2.02058 2.26339 5.75308 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2493;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; 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 292.8224848497 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 2.774e-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 0.006 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2493;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; 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 1248 GEPOL Volume 682.4275 GEPOL Surface-area 558.3121 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22891815 292.82248485 -750.05140300 -1225.17927950 475.12787650 -0.12727723 -911.70002144 454.47110329 2.00606819 29.999973270316 29.999973270316 59.999946540632 -30.030930751912 -2.684451532130 -32.715382284042 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 -529.4576 -529.3412 -529.3236 -529.2938 -529.1164 -528.3861 -29.7027 -29.3289 -29.1817 -29.1538 -28.8713 -27.2778 -15.3605 -15.2411 -15.2119 -15.1705 -15.0399 -12.6792 -12.1493 -12.0142 -11.9005 -11.6166 -10.8410 -9.5179 -9.3539 -9.3451 -9.3115 -9.2542 -8.3439 -8.3236 3.4956 5.0123 5.1841 5.7231 6.5247 7.5716 9.1467 9.1949 9.8397 10.8942 11.0601 22.8921 23.2356 23.5478 23.6811 24.1533 24.8873 26.0372 26.0680 26.4241 26.7514 26.9281 27.4670 27.8024 28.2472 28.5433 29.2923 29.5272 31.1022 31.6182 32.3375 33.1867 33.3198 33.5185 34.1552 34.9390 35.6865 36.3526 39.4497 40.0118 47.6936 48.3749 48.7990 48.9562 49.1063 49.2113 49.2895 49.4246 49.5525 49.6372 49.7567 50.1113 50.2681 50.3266 50.5092 50.7075 50.8494 50.9489 51.3753 52.3766 53.2252 53.7998 55.1925 55.8667 56.2371 69.3689 69.8708 69.9597 70.4611 70.5372 71.8949 74.9249 75.3257 77.7139 78.7836 79.0910 687.1037 690.8298 694.7539 695.5282 696.1436 698.7654 -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 -0.974555 0.438259 0.413448 0.444327 0.445480 0.428842 -0.956766 0.431368 -0.951412 0.447588 0.433852 0.419149 -0.950980 0.438990 -0.950278 0.433852 -0.991164 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 8.9746 0.5617 0.5866 0.5557 0.5545 0.5712 8.9568 0.5686 8.9514 0.5524 0.5661 0.5809 8.9510 0.5610 8.9503 0.5661 8.9912 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 -0.9746 0.4383 0.4134 0.4443 0.4455 0.4288 -0.9568 0.4314 -0.9514 0.4476 0.4339 0.4191 -0.9510 0.4390 -0.9503 0.4339 -0.9912 1.6021 0.7911 0.8079 0.8355 0.8327 0.8501 1.5617 0.8432 1.5623 0.8304 0.8435 0.8543 1.5625 0.7908 1.5624 0.8006 1.4683 1.6021 0.7911 0.8079 0.8355 0.8327 0.8501 1.5617 0.8432 1.5623 0.8304 0.8435 0.8543 1.5625 0.7908 1.5624 0.8006 1.4683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.2446 0.2483 0.2496 0.7905 0.5870 0.5789 0.1575 0.6957 0.6954 0.6888 0.1298 0.1481 0.5763 0.1568 0.7246 0.7902 0.7874 0 2 0 3 0 4 0 9 1 8 3 14 4 12 5 8 5 16 6 7 6 10 6 11 7 14 8 9 10 12 11 16 12 13 14 15 -0.005978020 -457.186887244585 1.07293 -0.17924 0.89368 -0.38592 -0.10567 -0.49160 -2.22869 0.20811 -2.02058 2.26342 5.75317