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:-.4604,-.2719,-1.1085;1.032,.1981,-.8443;-.8604,-.2514,-1.9826;-.7857,1.3975,-.6626;.1301,-1.8343,-1.117;-.1563,.2036,1.8657;-1.7616,-.6457,1.0869;-2.3149,.1364,1.1677;1.9339,.4913,-.5117;1.9543,1.4368,-.6872;-1.3233,-.5428,.1864;1.1854,.6116,1.2653;.5248,-2.7461,-1.1159;1.4227,-2.6033,-.806;-.919,2.313,-.3236;-.5137,2.2807,.5475;.6718,.6587,2.0905; 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 288.6660879779 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 3.016e-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 0.006 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:-.4604,-.2719,-1.1085;1.032,.1981,-.8443;-.8604,-.2514,-1.9826;-.7857,1.3975,-.6626;.1301,-1.8343,-1.117;-.1563,.2036,1.8657;-1.7616,-.6457,1.0869;-2.3149,.1364,1.1677;1.9339,.4913,-.5117;1.9543,1.4368,-.6872;-1.3233,-.5428,.1864;1.1854,.6116,1.2653;.5248,-2.7461,-1.1159;1.4227,-2.6033,-.806;-.919,2.313,-.3236;-.5137,2.2807,.5475;.6718,.6587,2.0905; 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 1264 GEPOL Volume 699.3732 GEPOL Surface-area 588.7158 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22143746 288.66608798 -745.88752544 -1216.30640428 470.41887884 -0.12813641 -911.68408497 454.46264752 2.00607044 29.999928296607 29.999928296607 59.999856593215 -30.027595189163 -2.678589031557 -32.706184220720 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 -529.4767 -529.4188 -529.4065 -529.3451 -529.1534 -528.4626 -29.6718 -29.3268 -29.3027 -29.2138 -29.1082 -27.2706 -15.4668 -15.3136 -15.2199 -15.1947 -14.8680 -12.7472 -12.0280 -11.9859 -11.8498 -11.4882 -11.0423 -9.5415 -9.5127 -9.4233 -9.4015 -9.3159 -8.3969 -8.3506 3.2466 4.8005 5.1557 5.7135 6.2766 6.7502 8.5169 8.7902 9.6705 10.2317 10.5674 22.9522 23.3045 23.6976 24.0474 24.8089 25.2349 25.5926 25.6843 26.5374 26.7570 26.8478 27.1094 27.3042 27.5601 28.1265 28.9301 29.1176 29.7644 31.4631 31.8985 33.1642 33.4327 33.5187 34.5544 34.8527 35.6175 37.0977 39.0928 39.8445 46.5897 48.2174 48.3748 48.7142 48.9725 49.1130 49.3339 49.4434 49.4517 49.5320 49.6707 49.7619 50.1026 50.1918 50.4219 50.4365 50.5573 50.6159 51.4474 51.8302 53.2472 54.1890 54.8823 56.1397 58.0364 68.5601 68.9175 69.3860 70.2607 70.5921 71.8516 74.1743 74.8780 76.4060 77.2119 77.9323 686.2272 691.8915 693.1539 694.2157 694.6243 698.2657 -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 -0.958057 0.446946 0.414492 0.429930 0.434272 0.424754 -0.948024 0.438058 -0.944886 0.440524 0.446321 0.427018 -0.977301 0.432846 -0.965429 0.423654 -0.965119 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 8.9581 0.5531 0.5855 0.5701 0.5657 0.5752 8.9480 0.5619 8.9449 0.5595 0.5537 0.5730 8.9773 0.5672 8.9654 0.5763 8.9651 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 -0.9581 0.4469 0.4145 0.4299 0.4343 0.4248 -0.9480 0.4381 -0.9449 0.4405 0.4463 0.4270 -0.9773 0.4328 -0.9654 0.4237 -0.9651 1.6498 0.8356 0.8068 0.8562 0.8501 0.8479 1.5619 0.7953 1.5691 0.7928 0.8357 0.8471 1.4751 0.7976 1.4976 0.8230 1.5121 1.6498 0.8356 0.8068 0.8562 0.8501 0.8479 1.5619 0.7953 1.5691 0.7928 0.8357 0.8471 1.4751 0.7976 1.4976 0.8230 1.5121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2096 0.7935 0.1722 0.1959 0.2136 0.6097 0.6686 0.6488 0.1275 0.7219 0.7881 0.6097 0.7866 0.1338 0.7151 0.7992 0.7823 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 -0.006037694 -457.182763159870 -0.17664 0.13570 -0.04094 1.17689 0.07927 1.25616 -1.07790 0.29696 -0.78095 1.47969 3.76108 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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8449;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4927,-.51;1.9515,1.4377,-.6867;-1.3263,-.5406,.1834;1.1868,.6117,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; 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 288.7717588878 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 3.029e-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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8449;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4927,-.51;1.9515,1.4377,-.6867;-1.3263,-.5406,.1834;1.1868,.6117,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; 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 1264 GEPOL Volume 699.0713 GEPOL Surface-area 588.1026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22148481 288.77175889 -745.99324370 -1216.53045691 470.53721321 -0.12812699 -911.68859113 454.46710632 2.00606068 29.999928424528 29.999928424528 59.999856849057 -30.028139563521 -2.678660707847 -32.706800271368 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 -529.4720 -529.4206 -529.4048 -529.3406 -529.1507 -528.4683 -29.6750 -29.3294 -29.3024 -29.2171 -29.1120 -27.2721 -15.4636 -15.3094 -15.2171 -15.1973 -14.8680 -12.7491 -12.0308 -11.9898 -11.8503 -11.4905 -11.0464 -9.5405 -9.5184 -9.4172 -9.3994 -9.3162 -8.3955 -8.3556 3.2526 4.8052 5.1581 5.7126 6.2812 6.7523 8.5244 8.7990 9.6812 10.2371 10.5446 22.9439 23.2969 23.6879 24.0536 24.8030 25.2469 25.6076 25.6881 26.5420 26.7558 26.8423 27.1189 27.3096 27.5711 28.1338 28.9380 29.1231 29.7503 31.4825 31.9041 33.1690 33.4101 33.5280 34.5713 34.8480 35.6323 37.0905 39.1081 39.8239 46.5875 48.2152 48.3745 48.7105 48.9668 49.1113 49.3355 49.4430 49.4520 49.5342 49.6748 49.7681 50.0943 50.1902 50.4169 50.4389 50.5578 50.6098 51.4525 51.8272 53.2470 54.1899 54.8869 56.1359 58.0341 68.5816 68.9233 69.4059 70.2608 70.5979 71.8672 74.2001 74.8872 76.4008 77.1893 77.9001 686.2261 691.9021 693.1652 694.2045 694.6368 698.2600 -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 -0.958152 0.446905 0.414429 0.429841 0.434332 0.424863 -0.947638 0.438131 -0.944779 0.440462 0.446194 0.427145 -0.977228 0.432929 -0.965633 0.423330 -0.965131 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 8.9582 0.5531 0.5856 0.5702 0.5657 0.5751 8.9476 0.5619 8.9448 0.5595 0.5538 0.5729 8.9772 0.5671 8.9656 0.5767 8.9651 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 -0.9582 0.4469 0.4144 0.4298 0.4343 0.4249 -0.9476 0.4381 -0.9448 0.4405 0.4462 0.4271 -0.9772 0.4329 -0.9656 0.4233 -0.9651 1.6497 0.8356 0.8068 0.8563 0.8502 0.8478 1.5625 0.7952 1.5694 0.7929 0.8358 0.8470 1.4752 0.7975 1.4974 0.8235 1.5126 1.6497 0.8356 0.8068 0.8563 0.8502 0.8478 1.5625 0.7952 1.5694 0.7929 0.8358 0.8470 1.4752 0.7975 1.4974 0.8235 1.5126 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.2096 0.7935 0.1725 0.1957 0.2134 0.6098 0.6685 0.6489 0.1277 0.7217 0.7882 0.6101 0.7867 0.1340 0.7149 0.7992 0.7822 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 -0.006039443 -457.182764139221 -0.16586 0.13573 -0.03013 1.15748 0.07554 1.23301 -1.09753 0.29904 -0.79850 1.46929 3.73465 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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8449;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4927,-.51;1.9515,1.4377,-.6867;-1.3263,-.5406,.1834;1.1868,.6117,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; 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 288.7717588878 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 3.029e-02 Time for diagonalization 0.006 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 0.013 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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8449;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4927,-.51;1.9515,1.4377,-.6867;-1.3263,-.5406,.1834;1.1868,.6117,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; 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 1264 GEPOL Volume 699.0713 GEPOL Surface-area 588.1026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22147224 288.77175889 -745.99323113 -1216.52964796 470.53641682 -0.12812711 -911.68783575 454.46636351 2.00606229 29.999928425705 29.999928425705 59.999856851410 -30.028116897296 -2.678659654492 -32.706776551788 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 -529.4713 -529.4202 -529.4018 -529.3415 -529.1498 -528.4662 -29.6745 -29.3292 -29.3021 -29.2165 -29.1113 -27.2712 -15.4632 -15.3091 -15.2169 -15.1966 -14.8677 -12.7489 -12.0305 -11.9896 -11.8501 -11.4905 -11.0461 -9.5403 -9.5174 -9.4171 -9.3996 -9.3159 -8.3950 -8.3545 3.2526 4.8055 5.1583 5.7130 6.2811 6.7529 8.5247 8.7993 9.6814 10.2375 10.5451 22.9441 23.2971 23.6880 24.0539 24.8032 25.2473 25.6077 25.6884 26.5420 26.7557 26.8423 27.1195 27.3102 27.5714 28.1341 28.9381 29.1236 29.7508 31.4828 31.9044 33.1694 33.4105 33.5283 34.5717 34.8485 35.6326 37.0911 39.1084 39.8245 46.5880 48.2153 48.3751 48.7106 48.9670 49.1116 49.3357 49.4437 49.4520 49.5343 49.6749 49.7685 50.0943 50.1906 50.4174 50.4392 50.5579 50.6103 51.4531 51.8278 53.2475 54.1901 54.8873 56.1360 58.0344 68.5820 68.9235 69.4061 70.2611 70.5981 71.8678 74.2007 74.8873 76.4011 77.1895 77.9002 686.2271 691.9033 693.1654 694.2049 694.6381 698.2611 -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 -0.958108 0.446900 0.414412 0.429844 0.434319 0.424845 -0.947613 0.438135 -0.944779 0.440455 0.446162 0.427145 -0.977219 0.432937 -0.965650 0.423303 -0.965087 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 8.9581 0.5531 0.5856 0.5702 0.5657 0.5752 8.9476 0.5619 8.9448 0.5595 0.5538 0.5729 8.9772 0.5671 8.9657 0.5767 8.9651 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 -0.9581 0.4469 0.4144 0.4298 0.4343 0.4248 -0.9476 0.4381 -0.9448 0.4405 0.4462 0.4271 -0.9772 0.4329 -0.9657 0.4233 -0.9651 1.6497 0.8356 0.8068 0.8563 0.8502 0.8478 1.5625 0.7952 1.5694 0.7929 0.8359 0.8470 1.4752 0.7975 1.4973 0.8236 1.5127 1.6497 0.8356 0.8068 0.8563 0.8502 0.8478 1.5625 0.7952 1.5694 0.7929 0.8359 0.8470 1.4752 0.7975 1.4973 0.8236 1.5127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2096 0.7935 0.1725 0.1957 0.2134 0.6098 0.6685 0.6489 0.1277 0.7217 0.7882 0.6101 0.7867 0.1340 0.7149 0.7992 0.7822 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 -0.006039443 -457.182751570238 -0.16586 0.13575 -0.03011 1.15748 0.07550 1.23297 -1.09753 0.29921 -0.79832 1.46916 3.73431