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:.7624,-.0915,-1.4306;.9021,.1093,1.6759;1.1684,-.0773,-2.3016;-.2717,.9965,-1.2002;.0834,-1.3867,-1.0197;1.6607,.342,-.3057;-2.176,-.3669,.5465;-1.868,.4163,.0459;.1889,-.1514,2.2921;-.6089,-.1909,1.7441;-1.6823,-1.0983,.1241;2.0075,1.5878,.5758;-.4182,-2.1919,-.6426;.0453,-2.3924,.1762;-.9741,1.6809,-.9111;-.5571,2.1439,-.1778;2.167,.641,.5323; 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 295.3238943266 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 2.809e-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:.7624,-.0915,-1.4306;.9021,.1093,1.6759;1.1684,-.0773,-2.3016;-.2717,.9965,-1.2002;.0834,-1.3867,-1.0197;1.6607,.342,-.3057;-2.176,-.3669,.5465;-1.868,.4163,.0459;.1889,-.1514,2.2921;-.6089,-.1909,1.7441;-1.6823,-1.0983,.1241;2.0075,1.5878,.5758;-.4182,-2.1919,-.6426;.0453,-2.3924,.1762;-.9741,1.6809,-.9111;-.5571,2.1439,-.1778;2.167,.641,.5323; 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 1244 GEPOL Volume 683.8013 GEPOL Surface-area 559.8069 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22943331 295.32389433 -752.55332764 -1229.83800364 477.28467600 -0.12817055 -911.69825698 454.46882367 2.00607437 30.000058495768 30.000058495768 60.000116991537 -30.030447065116 -2.684669750836 -32.715116815952 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 -529.4203 -529.3622 -529.3399 -529.3344 -529.1136 -528.3962 -29.7040 -29.3616 -29.1976 -29.1437 -28.8699 -27.2842 -15.3487 -15.2266 -15.1940 -15.1467 -15.1074 -12.8747 -12.1180 -12.0735 -11.8620 -11.5396 -10.8111 -9.5055 -9.3930 -9.3329 -9.3028 -9.2652 -8.4074 -8.3089 3.2577 4.7263 5.5345 5.8860 6.7890 7.5745 9.0538 9.2928 9.9086 10.8805 10.9946 22.4306 23.1308 23.3197 24.1731 24.6076 24.7605 25.5019 25.9248 26.1421 26.6014 27.0575 27.4019 28.0783 28.2583 28.7576 29.2768 29.7209 31.2213 31.4443 32.3813 33.0492 33.1625 34.2980 34.4515 35.1259 35.6863 36.4269 39.6522 40.2486 47.9268 48.4323 48.7617 48.8475 48.9863 49.2520 49.3251 49.4356 49.5149 49.6162 49.8261 50.0825 50.2756 50.3252 50.4823 50.5166 50.8519 51.0287 51.3892 52.3279 53.2414 53.7009 55.3905 55.9697 56.0856 69.4005 69.7223 69.9450 70.1489 70.5201 71.9640 75.0668 75.3945 77.9129 78.5694 79.2574 687.0900 690.8439 694.8012 695.5569 696.2405 698.8742 -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 -0.975234 0.428951 0.413651 0.445355 0.445135 0.447398 -0.960296 0.433411 -0.990867 0.416221 0.432353 0.438983 -0.949527 0.435712 -0.949612 0.437896 -0.949531 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 8.9752 0.5710 0.5863 0.5546 0.5549 0.5526 8.9603 0.5666 8.9909 0.5838 0.5676 0.5610 8.9495 0.5643 8.9496 0.5621 8.9495 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 -0.9752 0.4290 0.4137 0.4454 0.4451 0.4474 -0.9603 0.4334 -0.9909 0.4162 0.4324 0.4390 -0.9495 0.4357 -0.9496 0.4379 -0.9495 1.6016 0.8506 0.8080 0.8342 0.8342 0.8312 1.5562 0.8432 1.4658 0.8574 0.8432 0.7913 1.5651 0.7970 1.5660 0.7937 1.5675 1.6016 0.8506 0.8080 0.8342 0.8342 0.8312 1.5562 0.8432 1.4658 0.8574 0.8432 0.7913 1.5651 0.7970 1.5660 0.7937 1.5675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7967 0.2475 0.2450 0.2503 0.6922 0.1616 0.5805 0.5852 0.5748 0.6893 0.1271 0.6927 0.1555 0.7281 0.1517 0.7886 0.7882 0.7883 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006196175 -457.187225914606 1.43182 -0.18529 1.24653 1.11752 0.01739 1.13491 -1.15244 0.20254 -0.94989 1.93498 4.91833 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:.7604,-.0927,-1.4329;.8993,.1124,1.6807;1.17,-.0798,-2.3012;-.2652,1.0038,-1.2003;.0871,-1.39,-1.0175;1.6588,.3481,-.3107;-2.1769,-.3665,.5459;-1.8675,.4166,.0462;.1889,-.1665,2.2931;-.6111,-.1893,1.747;-1.6817,-1.098,.1259;2.0142,1.5897,.5751;-.4181,-2.1932,-.6419;.0424,-2.3938,.1785;-.975,1.6807,-.9131;-.5627,2.1475,-.1797;2.1665,.6413,.5285; 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 295.2113745856 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 2.807e-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 0.018 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:.7604,-.0927,-1.4329;.8993,.1124,1.6807;1.17,-.0798,-2.3012;-.2652,1.0038,-1.2003;.0871,-1.39,-1.0175;1.6588,.3481,-.3107;-2.1769,-.3665,.5459;-1.8675,.4166,.0462;.1889,-.1665,2.2931;-.6111,-.1893,1.747;-1.6817,-1.098,.1259;2.0142,1.5897,.5751;-.4181,-2.1932,-.6419;.0424,-2.3938,.1785;-.975,1.6807,-.9131;-.5627,2.1475,-.1797;2.1665,.6413,.5285; 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 1240 GEPOL Volume 684.1271 GEPOL Surface-area 560.2593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22941290 295.21137459 -752.44078749 -1229.62612810 477.18534061 -0.12837399 -911.69846127 454.46904836 2.00607382 30.000056079618 30.000056079618 60.000112159237 -30.030261917830 -2.684574667202 -32.714836585032 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 -529.4171 -529.3663 -529.3408 -529.3340 -529.1353 -528.3885 -29.7035 -29.3547 -29.2030 -29.1470 -28.8738 -27.2862 -15.3480 -15.2270 -15.1932 -15.1433 -15.1054 -12.8671 -12.1151 -12.0773 -11.8637 -11.5397 -10.8169 -9.5058 -9.3924 -9.3269 -9.3055 -9.2778 -8.4033 -8.3118 3.2586 4.7325 5.5382 5.8740 6.7709 7.5640 9.0504 9.2881 9.8860 10.8793 10.9937 22.4375 23.1450 23.3376 24.1734 24.6102 24.7591 25.5121 25.9253 26.1421 26.5967 27.0666 27.3678 28.0933 28.2683 28.7445 29.2738 29.7216 31.2244 31.4100 32.3668 33.0233 33.1230 34.2924 34.4647 35.1060 35.6892 36.3879 39.6744 40.2126 47.9207 48.4291 48.7645 48.8361 48.9925 49.2511 49.3387 49.4346 49.5059 49.6107 49.8245 50.0857 50.2752 50.3184 50.4722 50.5252 50.8562 51.0256 51.3858 52.3339 53.2491 53.7066 55.3624 55.9737 56.0982 69.4247 69.7166 69.9646 70.1659 70.4666 72.0032 75.0720 75.2888 77.8666 78.5130 79.2953 687.0846 690.8268 694.7985 695.5364 696.2003 698.8714 -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 -0.975485 0.428800 0.413565 0.445364 0.444953 0.447382 -0.960369 0.433427 -0.990182 0.416376 0.432221 0.438901 -0.949428 0.435586 -0.949374 0.438020 -0.949758 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 8.9755 0.5712 0.5864 0.5546 0.5550 0.5526 8.9604 0.5666 8.9902 0.5836 0.5678 0.5611 8.9494 0.5644 8.9494 0.5620 8.9498 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 -0.9755 0.4288 0.4136 0.4454 0.4450 0.4474 -0.9604 0.4334 -0.9902 0.4164 0.4322 0.4389 -0.9494 0.4356 -0.9494 0.4380 -0.9498 1.6009 0.8506 0.8080 0.8342 0.8344 0.8311 1.5560 0.8432 1.4667 0.8571 0.8433 0.7913 1.5651 0.7972 1.5664 0.7935 1.5668 1.6009 0.8506 0.8080 0.8342 0.8344 0.8311 1.5560 0.8432 1.4667 0.8571 0.8433 0.7913 1.5651 0.7972 1.5664 0.7935 1.5668 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7968 0.2472 0.2450 0.2502 0.6930 0.1608 0.5809 0.5856 0.5749 0.6893 0.1268 0.6929 0.1556 0.7282 0.1516 0.7888 0.7882 0.7883 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006188757 -457.187280130348 1.44219 -0.18852 1.25367 1.15803 0.01807 1.17609 -1.13586 0.20537 -0.93049 1.95466 4.96835 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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; 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 295.0629472441 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 2.812e-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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; 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 1245 GEPOL Volume 684.2644 GEPOL Surface-area 560.4589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22936990 295.06294724 -752.29231714 -1229.31367997 477.02136283 -0.12804915 -911.69808067 454.46871077 2.00607448 30.000046182293 30.000046182293 60.000092364586 -30.030151265764 -2.684438810685 -32.714590076448 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 -529.4255 -529.3679 -529.3442 -529.3274 -529.1444 -528.3841 -29.7054 -29.3486 -29.2071 -29.1522 -28.8798 -27.2844 -15.3479 -15.2253 -15.2001 -15.1484 -15.1015 -12.8691 -12.1133 -12.0758 -11.8636 -11.5449 -10.8166 -9.5088 -9.3987 -9.3357 -9.3087 -9.2757 -8.4018 -8.3045 3.2534 4.7249 5.5417 5.8740 6.7754 7.5503 9.0300 9.2789 9.8784 10.8724 10.9910 22.4372 23.1458 23.3504 24.1736 24.6106 24.7834 25.5056 25.9299 26.1472 26.5974 27.0628 27.3846 28.0702 28.2639 28.7552 29.2642 29.7159 31.2094 31.3953 32.3500 33.0382 33.1511 34.2884 34.4504 35.1244 35.6751 36.3864 39.6627 40.2120 47.9099 48.4273 48.7601 48.8330 48.9857 49.2510 49.3241 49.4333 49.5073 49.6069 49.8290 50.0911 50.2682 50.3260 50.4673 50.5290 50.8536 51.0267 51.3682 52.3158 53.2492 53.7075 55.3844 55.9736 56.1054 69.4087 69.6750 69.9327 70.1292 70.4591 72.0178 75.0444 75.2115 77.8751 78.5483 79.2450 687.0771 690.8109 694.7813 695.5195 696.1557 698.8545 -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 -0.975632 0.428538 0.413503 0.445178 0.444913 0.447192 -0.959892 0.433346 -0.989603 0.416692 0.432337 0.438702 -0.949371 0.435656 -0.949342 0.438006 -0.950223 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 8.9756 0.5715 0.5865 0.5548 0.5551 0.5528 8.9599 0.5667 8.9896 0.5833 0.5677 0.5613 8.9494 0.5643 8.9493 0.5620 8.9502 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 -0.9756 0.4285 0.4135 0.4452 0.4449 0.4472 -0.9599 0.4333 -0.9896 0.4167 0.4323 0.4387 -0.9494 0.4357 -0.9493 0.4380 -0.9502 1.6011 0.8506 0.8080 0.8346 0.8346 0.8314 1.5565 0.8433 1.4675 0.8568 0.8431 0.7916 1.5651 0.7972 1.5663 0.7936 1.5657 1.6011 0.8506 0.8080 0.8346 0.8346 0.8314 1.5565 0.8433 1.4675 0.8568 0.8431 0.7916 1.5651 0.7972 1.5663 0.7936 1.5657 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7968 0.2471 0.2446 0.2507 0.6941 0.1597 0.5814 0.5861 0.5747 0.6897 0.1268 0.6930 0.1552 0.7281 0.1512 0.7890 0.7881 0.7883 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006186139 -457.187292423499 1.43430 -0.19421 1.24009 1.12634 0.01662 1.14296 -1.14290 0.20887 -0.93403 1.92784 4.90018 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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; 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 295.0629472441 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 2.812e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.025 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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; 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 1245 GEPOL Volume 684.2644 GEPOL Surface-area 560.4589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22936127 295.06294724 -752.29230852 -1229.31309850 477.02078998 -0.12804730 -911.69740824 454.46804696 2.00607593 30.000046183965 30.000046183965 60.000092367930 -30.030133028943 -2.684438292398 -32.714571321341 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 -529.4229 -529.3665 -529.3430 -529.3277 -529.1434 -528.3829 -29.7047 -29.3482 -29.2067 -29.1518 -28.8795 -27.2835 -15.3475 -15.2248 -15.1995 -15.1480 -15.1011 -12.8683 -12.1127 -12.0752 -11.8633 -11.5445 -10.8162 -9.5083 -9.3982 -9.3351 -9.3082 -9.2758 -8.4008 -8.3041 3.2536 4.7249 5.5422 5.8740 6.7752 7.5508 9.0306 9.2794 9.8787 10.8729 10.9916 22.4375 23.1460 23.3508 24.1739 24.6110 24.7839 25.5058 25.9303 26.1477 26.5977 27.0630 27.3848 28.0706 28.2643 28.7558 29.2647 29.7162 31.2098 31.3957 32.3504 33.0387 33.1514 34.2888 34.4509 35.1247 35.6757 36.3867 39.6632 40.2124 47.9104 48.4277 48.7605 48.8334 48.9860 49.2513 49.3246 49.4337 49.5078 49.6069 49.8295 50.0916 50.2685 50.3264 50.4673 50.5295 50.8543 51.0274 51.3687 52.3164 53.2498 53.7080 55.3846 55.9741 56.1059 69.4092 69.6753 69.9332 70.1296 70.4594 72.0186 75.0450 75.2116 77.8758 78.5490 79.2457 687.0781 690.8118 694.7825 695.5211 696.1561 698.8555 -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 -0.975614 0.428487 0.413496 0.445164 0.444897 0.447187 -0.959852 0.433331 -0.989554 0.416715 0.432325 0.438683 -0.949359 0.435652 -0.949318 0.437999 -0.950239 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 8.9756 0.5715 0.5865 0.5548 0.5551 0.5528 8.9599 0.5667 8.9896 0.5833 0.5677 0.5613 8.9494 0.5643 8.9493 0.5620 8.9502 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 -0.9756 0.4285 0.4135 0.4452 0.4449 0.4472 -0.9599 0.4333 -0.9896 0.4167 0.4323 0.4387 -0.9494 0.4357 -0.9493 0.4380 -0.9502 1.6011 0.8507 0.8080 0.8347 0.8346 0.8314 1.5566 0.8433 1.4675 0.8567 0.8431 0.7916 1.5652 0.7972 1.5664 0.7936 1.5656 1.6011 0.8507 0.8080 0.8347 0.8346 0.8314 1.5566 0.8433 1.4675 0.8567 0.8431 0.7916 1.5652 0.7972 1.5664 0.7936 1.5656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7968 0.2470 0.2446 0.2507 0.6942 0.1597 0.5814 0.5861 0.5747 0.6897 0.1268 0.6931 0.1552 0.7281 0.1512 0.7890 0.7881 0.7883 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006186139 -457.187283801629 1.43430 -0.19456 1.23973 1.12634 0.01644 1.14277 -1.14290 0.20880 -0.93410 1.92754 4.89942