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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7732,-1.2435,-1.7908;-.0554,-.7229,-1.7502;.6904,-1.8718,-1.0516;.274,-.0435,1.7369;.7833,-1.9393,1.1327;-2.2983,.0735,-1.8162;1.0049,2.8629,-.0833;1.5375,2.0644,-.2842;-.8178,2.8309,-2.0901;-1.5514,3.3767,-1.788;.4459,2.5925,.6554;-.1337,2.9185,-1.385;.4313,-2.7152,.6329;.992,-3.4582,.8775;1.174,-.4145,1.8601;1.693,-.0436,1.1244;-1.4596,.3237,-1.4156;-1.2774,1.2467,-1.721;2.3386,.5275,-.5284;3.2599,.4566,-.8112;1.8237,-.1207,-1.0718;-2.0601,-2.4056,1.8152;-1.2162,-2.6409,1.3803;-1.8837,-2.5158,2.7549;-1.468,.3337,1.3978;-1.4774,.3867,.4237;-1.7738,-.5733,1.5895; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.2087507710 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 3.293e-02 Time for diagonalization 0.009 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 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7732,-1.2435,-1.7908;-.0554,-.7229,-1.7502;.6904,-1.8718,-1.0516;.274,-.0435,1.7369;.7833,-1.9393,1.1327;-2.2983,.0735,-1.8162;1.0049,2.8629,-.0833;1.5375,2.0644,-.2842;-.8178,2.8309,-2.0901;-1.5514,3.3767,-1.788;.4459,2.5925,.6554;-.1337,2.9185,-1.385;.4313,-2.7152,.6329;.992,-3.4582,.8775;1.174,-.4145,1.8601;1.693,-.0436,1.1244;-1.4596,.3237,-1.4156;-1.2774,1.2467,-1.721;2.3386,.5275,-.5284;3.2599,.4566,-.8112;1.8237,-.1207,-1.0718;-2.0601,-2.4056,1.8152;-1.2162,-2.6409,1.3803;-1.8837,-2.5158,2.7549;-1.468,.3337,1.3978;-1.4774,.3867,.4237;-1.7738,-.5733,1.5895; 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 1963 GEPOL Volume 1050.3477 GEPOL Surface-area 838.5050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59081001 603.20875077 -1289.79956078 -2148.53545258 858.73589180 -0.07315621 -1368.84680597 682.25599596 2.00635365 44.999913128468 44.999913128468 89.999826256936 -45.097032915888 -4.021795056741 -49.118827972629 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3231 -530.2962 -530.2769 -530.1163 -530.1013 -530.0203 -529.8962 -529.8351 -529.7451 -30.5595 -30.3835 -30.2675 -30.1053 -29.9431 -29.8316 -29.7079 -29.5555 -29.3834 -16.2320 -16.1681 -16.1229 -15.9084 -15.8210 -15.7989 -15.6995 -15.6432 -15.4781 -13.3398 -13.1698 -12.7833 -12.4444 -12.2545 -12.1358 -11.9739 -11.7819 -11.3653 -10.2010 -10.1732 -10.1359 -10.0629 -9.9375 -9.9112 -9.8581 -9.8378 -9.6573 2.7006 3.8994 4.2941 4.6733 5.0164 5.2392 6.3962 6.5631 7.1143 7.8704 8.1535 8.6348 8.9888 9.2704 9.3818 9.3936 9.7662 9.9505 22.1003 22.2678 22.7096 23.2505 23.6522 23.7332 24.1906 24.6612 24.8592 25.1790 25.2572 25.4116 25.6494 26.3810 26.5429 27.0066 27.2551 27.3955 27.4862 27.9054 28.1752 28.3258 29.1410 29.2417 30.2037 30.2418 30.9660 31.0935 31.2713 31.7916 32.0779 32.3443 32.6028 32.9005 33.0787 33.6056 33.7684 34.1940 34.8030 35.6525 36.0718 37.4266 39.0387 39.4851 39.7205 46.2233 47.6339 47.6849 48.1550 48.1917 48.2239 48.3253 48.3414 48.4546 48.5218 48.5621 48.6388 48.6807 48.7132 48.7737 48.7977 48.8902 48.9951 49.0566 49.0963 49.2514 49.3655 49.4824 49.5973 49.9303 50.7572 50.9616 52.5807 53.0150 53.3437 53.6026 54.0118 54.6739 54.9042 55.3343 55.9317 67.6872 68.0512 68.5563 69.1692 69.4930 69.5444 70.0558 70.2469 70.9209 73.7573 73.8986 74.0797 74.4636 74.7557 74.8093 75.0308 75.4772 75.8129 686.8849 688.7174 689.6249 693.2906 693.7091 694.7170 695.5116 695.9464 696.7962 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.939184 0.458041 0.450001 0.447347 0.461197 0.468484 -0.913029 0.466882 -0.913245 0.460086 0.456978 0.462675 -0.897334 0.468100 -0.944046 0.452109 -0.897896 0.470069 -0.902968 0.470097 0.466912 -0.911273 0.456724 0.456598 -0.946250 0.449728 0.443197 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9392 0.5420 0.5500 0.5527 0.5388 0.5315 8.9130 0.5331 8.9132 0.5399 0.5430 0.5373 8.8973 0.5319 8.9440 0.5479 8.8979 0.5299 8.9030 0.5299 0.5331 8.9113 0.5433 0.5434 8.9462 0.5503 0.5568 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9392 0.4580 0.4500 0.4473 0.4612 0.4685 -0.9130 0.4669 -0.9132 0.4601 0.4570 0.4627 -0.8973 0.4681 -0.9440 0.4521 -0.8979 0.4701 -0.9030 0.4701 0.4669 -0.9113 0.4567 0.4566 -0.9462 0.4497 0.4432 1.6079 0.8130 0.8187 0.8272 0.8143 0.7653 1.6327 0.8058 1.6331 0.7729 0.7789 0.8114 1.6838 0.7664 1.5971 0.8182 1.6888 0.8047 1.6798 0.7647 0.8092 1.6239 0.8151 0.7759 1.5879 0.8215 0.8290 1.6079 0.8130 0.8187 0.8272 0.8143 0.7653 1.6327 0.8058 1.6331 0.7729 0.7789 0.8114 1.6838 0.7664 1.5971 0.8182 1.6888 0.8047 1.6798 0.7647 0.8092 1.6239 0.8151 0.7759 1.5879 0.8215 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6799 0.7025 0.1808 0.1343 0.1161 0.6763 0.1511 0.6328 0.1746 0.7634 0.6676 0.7712 0.1598 0.1368 0.7736 0.6524 0.1763 0.7650 0.1322 0.6978 0.1179 0.6258 0.1255 0.7616 0.6244 0.6818 0.7775 0.1365 0.6944 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010558136 -686.522027763599 -0.00052 0.09217 0.09165 -0.84441 0.03774 -0.80668 0.33315 -0.25589 0.07725 0.81553 2.07292 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.773,-1.2436,-1.7914;-.0556,-.7233,-1.7497;.6907,-1.8724,-1.0526;.2751,-.0447,1.7402;.7842,-1.9397,1.1352;-2.2984,.0761,-1.8162;1.0051,2.8646,-.0854;1.5377,2.0656,-.284;-.8174,2.8332,-2.0904;-1.5515,3.377,-1.7877;.4489,2.5958,.6535;-.1363,2.9187,-1.3829;.4327,-2.7148,.6334;.9925,-3.4584,.8786;1.1757,-.415,1.8592;1.6895,-.043,1.1202;-1.4595,.3254,-1.4158;-1.2739,1.2469,-1.7247;2.3386,.5295,-.5304;3.257,.4541,-.8084;1.8244,-.1213,-1.0717;-2.0616,-2.4058,1.8151;-1.2159,-2.6398,1.3838;-1.8861,-2.5181,2.7542;-1.4672,.3321,1.398;-1.4798,.3814,.4236;-1.7731,-.5748,1.5904; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.1630776087 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 3.296e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.773,-1.2436,-1.7914;-.0556,-.7233,-1.7497;.6907,-1.8724,-1.0526;.2751,-.0447,1.7402;.7842,-1.9397,1.1352;-2.2984,.0761,-1.8162;1.0051,2.8646,-.0854;1.5377,2.0656,-.284;-.8174,2.8332,-2.0904;-1.5515,3.377,-1.7877;.4489,2.5958,.6535;-.1363,2.9187,-1.3829;.4327,-2.7148,.6334;.9925,-3.4584,.8786;1.1757,-.415,1.8592;1.6895,-.043,1.1202;-1.4595,.3254,-1.4158;-1.2739,1.2469,-1.7247;2.3386,.5295,-.5304;3.257,.4541,-.8084;1.8244,-.1213,-1.0717;-2.0616,-2.4058,1.8151;-1.2159,-2.6398,1.3838;-1.8861,-2.5181,2.7542;-1.4672,.3321,1.398;-1.4798,.3814,.4236;-1.7731,-.5748,1.5904; 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 1964 GEPOL Volume 1050.2173 GEPOL Surface-area 838.3541 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59086188 603.16307761 -1289.75393949 -2148.43241074 858.67847125 -0.07313961 -1368.86561180 682.27474992 2.00632606 44.999911225104 44.999911225104 89.999822450207 -45.099044861608 -4.021922079457 -49.120966941065 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4446 48.5173 48.5610 48.6328 48.6720 48.7077 48.7662 48.7956 48.8896 48.9943 49.0528 49.0929 49.2439 49.3583 49.4751 49.5874 49.9289 50.7523 50.9644 52.5767 53.0189 53.3411 53.6045 54.0093 54.6748 54.9035 55.3376 55.9502 67.7443 68.0689 68.5793 69.1854 69.5386 69.5582 70.1034 70.2873 70.9433 73.7635 73.8892 74.0873 74.4661 74.7834 74.8093 75.0151 75.4855 75.8153 686.8872 688.7253 689.6287 693.2986 693.7075 694.7251 695.5114 695.9380 696.7950 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.939079 0.458024 0.450010 0.447364 0.461171 0.468480 -0.913078 0.467128 -0.913354 0.460027 0.457014 0.462778 -0.897295 0.467923 -0.943943 0.452137 -0.897805 0.470039 -0.903261 0.470052 0.467050 -0.911107 0.456608 0.456640 -0.946245 0.449534 0.443189 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9391 0.5420 0.5500 0.5526 0.5388 0.5315 8.9131 0.5329 8.9134 0.5400 0.5430 0.5372 8.8973 0.5321 8.9439 0.5479 8.8978 0.5300 8.9033 0.5299 0.5329 8.9111 0.5434 0.5434 8.9462 0.5505 0.5568 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9391 0.4580 0.4500 0.4474 0.4612 0.4685 -0.9131 0.4671 -0.9134 0.4600 0.4570 0.4628 -0.8973 0.4679 -0.9439 0.4521 -0.8978 0.4700 -0.9033 0.4701 0.4671 -0.9111 0.4566 0.4566 -0.9462 0.4495 0.4432 1.6080 0.8130 0.8187 0.8272 0.8142 0.7653 1.6327 0.8055 1.6329 0.7729 0.7787 0.8113 1.6837 0.7665 1.5973 0.8182 1.6889 0.8047 1.6794 0.7647 0.8091 1.6241 0.8152 0.7758 1.5880 0.8217 0.8289 1.6080 0.8130 0.8187 0.8272 0.8142 0.7653 1.6327 0.8055 1.6329 0.7729 0.7787 0.8113 1.6837 0.7665 1.5973 0.8182 1.6889 0.8047 1.6794 0.7647 0.8091 1.6241 0.8152 0.7758 1.5880 0.8217 0.8289 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6800 0.7026 0.1809 0.1342 0.1161 0.6765 0.1510 0.6328 0.1746 0.7634 0.6677 0.7712 0.1598 0.1365 0.7737 0.6523 0.1762 0.7651 0.1320 0.6977 0.1179 0.6259 0.1256 0.7616 0.6243 0.6821 0.7775 0.1365 0.6946 0.6937 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010555350 -686.522118323313 -0.00803 0.09192 0.08389 -0.85814 0.03870 -0.81944 0.34740 -0.25516 0.09224 0.82887 2.10683 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7738,-1.2452,-1.7911;-.0542,-.7238,-1.7509;.6902,-1.8727,-1.0514;.2753,-.0447,1.7355;.7876,-1.9388,1.1341;-2.2978,.0762,-1.816;1.0065,2.8681,-.0874;1.5374,2.068,-.2862;-.8173,2.8344,-2.0908;-1.549,3.3796,-1.7857;.4512,2.5996,.6513;-.1336,2.9207,-1.3862;.4333,-2.7155,.6365;.994,-3.4584,.8819;1.1749,-.4153,1.8597;1.6907,-.0455,1.121;-1.4585,.3261,-1.4169;-1.2773,1.2502,-1.7209;2.3366,.5296,-.5299;3.2539,.4518,-.806;1.8215,-.1179,-1.0739;-2.0642,-2.4074,1.8168;-1.2192,-2.641,1.3845;-1.8848,-2.5206,2.7549;-1.4696,.3293,1.3988;-1.4777,.3771,.4242;-1.7747,-.5786,1.5881; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.0238815176 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 3.294e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7738,-1.2452,-1.7911;-.0542,-.7238,-1.7509;.6902,-1.8727,-1.0514;.2753,-.0447,1.7355;.7876,-1.9388,1.1341;-2.2978,.0762,-1.816;1.0065,2.8681,-.0874;1.5374,2.068,-.2862;-.8173,2.8344,-2.0908;-1.549,3.3796,-1.7857;.4512,2.5996,.6513;-.1336,2.9207,-1.3862;.4333,-2.7155,.6365;.994,-3.4584,.8819;1.1749,-.4153,1.8597;1.6907,-.0455,1.121;-1.4585,.3261,-1.4169;-1.2773,1.2502,-1.7209;2.3366,.5296,-.5299;3.2539,.4518,-.806;1.8215,-.1179,-1.0739;-2.0642,-2.4074,1.8168;-1.2192,-2.641,1.3845;-1.8848,-2.5206,2.7549;-1.4696,.3293,1.3988;-1.4777,.3771,.4242;-1.7747,-.5786,1.5881; 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 1961 GEPOL Volume 1050.2211 GEPOL Surface-area 838.4367 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59080642 603.02388152 -1289.61468793 -2148.13427354 858.51958560 -0.07323876 -1368.86713627 682.27632985 2.00632365 44.999911150794 44.999911150794 89.999822301588 -45.099324123392 -4.021912536426 -49.121236659818 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4406 48.5145 48.5584 48.6315 48.6730 48.7079 48.7651 48.7947 48.8889 48.9998 49.0533 49.0917 49.2411 49.3601 49.4708 49.5876 49.9207 50.7383 50.9575 52.5785 53.0216 53.3427 53.6040 54.0091 54.6800 54.8931 55.3444 55.9509 67.7458 68.0482 68.5883 69.1963 69.5484 69.5622 70.1169 70.2900 70.9597 73.7625 73.8580 74.0826 74.4553 74.7870 74.8305 75.0010 75.4574 75.8199 686.8901 688.7262 689.6276 693.2994 693.7030 694.7153 695.5188 695.9370 696.7989 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938943 0.458057 0.449963 0.447328 0.461118 0.468438 -0.912931 0.467078 -0.913253 0.460036 0.456982 0.462712 -0.897531 0.467865 -0.943809 0.452116 -0.897902 0.470037 -0.902962 0.469916 0.466959 -0.910814 0.456552 0.456662 -0.946220 0.449426 0.443119 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9389 0.5419 0.5500 0.5527 0.5389 0.5316 8.9129 0.5329 8.9133 0.5400 0.5430 0.5373 8.8975 0.5321 8.9438 0.5479 8.8979 0.5300 8.9030 0.5301 0.5330 8.9108 0.5434 0.5433 8.9462 0.5506 0.5569 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9389 0.4581 0.4500 0.4473 0.4611 0.4684 -0.9129 0.4671 -0.9133 0.4600 0.4570 0.4627 -0.8975 0.4679 -0.9438 0.4521 -0.8979 0.4700 -0.9030 0.4699 0.4670 -0.9108 0.4566 0.4567 -0.9462 0.4494 0.4431 1.6082 0.8129 0.8188 0.8272 0.8143 0.7653 1.6330 0.8056 1.6331 0.7729 0.7787 0.8114 1.6832 0.7666 1.5976 0.8182 1.6886 0.8047 1.6798 0.7648 0.8092 1.6247 0.8152 0.7758 1.5880 0.8217 0.8290 1.6082 0.8129 0.8188 0.8272 0.8143 0.7653 1.6330 0.8056 1.6331 0.7729 0.7787 0.8114 1.6832 0.7666 1.5976 0.8182 1.6886 0.8047 1.6798 0.7648 0.8092 1.6247 0.8152 0.7758 1.5880 0.8217 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6801 0.7027 0.1808 0.1341 0.1160 0.6766 0.1510 0.6326 0.1748 0.7635 0.6679 0.7713 0.1598 0.1364 0.7737 0.6524 0.1763 0.7652 0.1317 0.6977 0.1180 0.6259 0.1254 0.7617 0.6245 0.6825 0.7776 0.1367 0.6948 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010552131 -686.522104562764 0.00206 0.09245 0.09452 -0.85496 0.04020 -0.81476 0.33875 -0.25443 0.08432 0.82454 2.09582 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7731,-1.2451,-1.7912;-.0552,-.7244,-1.7498;.6908,-1.8731,-1.0518;.2759,-.0458,1.7377;.7862,-1.9396,1.1365;-2.2978,.0776,-1.8163;1.0071,2.8696,-.0879;1.5378,2.0694,-.2871;-.8167,2.8351,-2.0911;-1.5494,3.3795,-1.7865;.4519,2.6007,.651;-.134,2.922,-1.3856;.4342,-2.7158,.6363;.9946,-3.4586,.8822;1.1761,-.4159,1.8589;1.6897,-.0441,1.1196;-1.4589,.3271,-1.4163;-1.2751,1.2498,-1.7229;2.3357,.5303,-.531;3.2536,.4523,-.8059;1.8217,-.1197,-1.0731;-2.0645,-2.4079,1.8162;-1.219,-2.6421,1.3852;-1.8863,-2.5213,2.7546;-1.4685,.3284,1.3991;-1.4793,.3764,.4245;-1.7747,-.5792,1.5887; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.9869666962 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 3.296e-02 Time for diagonalization 0.009 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 0.017 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7731,-1.2451,-1.7912;-.0552,-.7244,-1.7498;.6908,-1.8731,-1.0518;.2759,-.0458,1.7377;.7862,-1.9396,1.1365;-2.2978,.0776,-1.8163;1.0071,2.8696,-.0879;1.5378,2.0694,-.2871;-.8167,2.8351,-2.0911;-1.5494,3.3795,-1.7865;.4519,2.6007,.651;-.134,2.922,-1.3856;.4342,-2.7158,.6363;.9946,-3.4586,.8822;1.1761,-.4159,1.8589;1.6897,-.0441,1.1196;-1.4589,.3271,-1.4163;-1.2751,1.2498,-1.7229;2.3357,.5303,-.531;3.2536,.4523,-.8059;1.8217,-.1197,-1.0731;-2.0645,-2.4079,1.8162;-1.219,-2.6421,1.3852;-1.8863,-2.5213,2.7546;-1.4685,.3284,1.3991;-1.4793,.3764,.4245;-1.7747,-.5792,1.5887; 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 1962 GEPOL Volume 1050.2600 GEPOL Surface-area 838.4806 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59080576 602.98696670 -1289.57777245 -2148.06888490 858.49111245 -0.07317083 -1368.86596731 682.27516156 2.00632537 44.999910735324 44.999910735324 89.999821470648 -45.099235444481 -4.021904552905 -49.121139997386 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3028 -530.2960 -530.2739 -530.1188 -530.0967 -530.0340 -529.9008 -529.8405 -529.7519 -30.5677 -30.3829 -30.2839 -30.1181 -29.9530 -29.8403 -29.7234 -29.5633 -29.3901 -16.2336 -16.1608 -16.1366 -15.9166 -15.8198 -15.7948 -15.6885 -15.6389 -15.4666 -13.3462 -13.1740 -12.7943 -12.4518 -12.2708 -12.1450 -11.9830 -11.7934 -11.3770 -10.2091 -10.1749 -10.1306 -10.0649 -9.9456 -9.9152 -9.8622 -9.8406 -9.6588 2.7068 3.9018 4.3121 4.6828 5.0219 5.2554 6.3991 6.5658 7.1240 7.8797 8.1428 8.6358 8.9866 9.2669 9.3842 9.3987 9.7622 9.9454 22.0996 22.2546 22.6993 23.2436 23.6532 23.7398 24.1922 24.6684 24.8627 25.1858 25.2577 25.4325 25.6512 26.3948 26.5735 27.0109 27.2708 27.4340 27.4954 27.9116 28.1884 28.3448 29.1525 29.2496 30.2215 30.2497 30.9607 31.0782 31.2726 31.7850 32.0685 32.3522 32.6022 32.9165 33.0839 33.6174 33.7763 34.2041 34.7871 35.6443 36.0731 37.4264 39.0369 39.4761 39.7236 46.2194 47.6254 47.6756 48.1380 48.1754 48.2264 48.3235 48.3357 48.4405 48.5157 48.5605 48.6331 48.6718 48.7090 48.7671 48.7952 48.8901 48.9982 49.0531 49.0929 49.2391 49.3588 49.4697 49.5829 49.9230 50.7415 50.9611 52.5787 53.0211 53.3457 53.6050 54.0078 54.6818 54.8945 55.3415 55.9544 67.7445 68.0448 68.5837 69.1920 69.5494 69.5607 70.1186 70.2886 70.9621 73.7665 73.8526 74.0893 74.4554 74.7913 74.8157 74.9945 75.4725 75.8164 686.8907 688.7258 689.6300 693.2998 693.7011 694.7169 695.5174 695.9381 696.7967 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938874 0.458061 0.449923 0.447277 0.461096 0.468441 -0.912856 0.467002 -0.913239 0.459996 0.457022 0.462736 -0.897607 0.467794 -0.943777 0.452110 -0.897862 0.469957 -0.902849 0.469949 0.466909 -0.910631 0.456516 0.456653 -0.946253 0.449377 0.443133 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9389 0.5419 0.5501 0.5527 0.5389 0.5316 8.9129 0.5330 8.9132 0.5400 0.5430 0.5373 8.8976 0.5322 8.9438 0.5479 8.8979 0.5300 8.9028 0.5301 0.5331 8.9106 0.5435 0.5433 8.9463 0.5506 0.5569 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9389 0.4581 0.4499 0.4473 0.4611 0.4684 -0.9129 0.4670 -0.9132 0.4600 0.4570 0.4627 -0.8976 0.4678 -0.9438 0.4521 -0.8979 0.4700 -0.9028 0.4699 0.4669 -0.9106 0.4565 0.4567 -0.9463 0.4494 0.4431 1.6082 0.8129 0.8188 0.8272 0.8143 0.7653 1.6331 0.8056 1.6331 0.7729 0.7787 0.8114 1.6830 0.7666 1.5976 0.8182 1.6887 0.8048 1.6800 0.7647 0.8092 1.6249 0.8152 0.7758 1.5880 0.8217 0.8290 1.6082 0.8129 0.8188 0.8272 0.8143 0.7653 1.6331 0.8056 1.6331 0.7729 0.7787 0.8114 1.6830 0.7666 1.5976 0.8182 1.6887 0.8048 1.6800 0.7647 0.8092 1.6249 0.8152 0.7758 1.5880 0.8217 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6801 0.7028 0.1808 0.1340 0.1160 0.6767 0.1509 0.6326 0.1749 0.7635 0.6680 0.7713 0.1598 0.1364 0.7737 0.6524 0.1763 0.7652 0.1316 0.6976 0.1182 0.6260 0.1255 0.7617 0.6245 0.6827 0.7776 0.1368 0.6949 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010549621 -686.522103063348 -0.00306 0.09218 0.08911 -0.85867 0.04065 -0.81802 0.34541 -0.25383 0.09158 0.82794 2.10445 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7726,-1.246,-1.7909;-.0554,-.7247,-1.7511;.6892,-1.8733,-1.0511;.2756,-.0465,1.7397;.7871,-1.9399,1.1367;-2.2979,.0788,-1.8157;1.0081,2.8716,-.0902;1.5401,2.0716,-.2861;-.8176,2.8364,-2.0918;-1.5497,3.3811,-1.7862;.4532,2.6052,.6505;-.1343,2.9216,-1.3864;.4347,-2.7165,.6376;.9954,-3.4591,.8834;1.1766,-.4159,1.8587;1.6885,-.0443,1.1179;-1.4583,.3277,-1.4167;-1.2738,1.25,-1.7242;2.3346,.5308,-.5311;3.2537,.4507,-.8048;1.8203,-.1194,-1.0727;-2.0649,-2.4093,1.816;-1.2192,-2.6428,1.3849;-1.8871,-2.5234,2.7545;-1.4693,.3275,1.3986;-1.4797,.3739,.424;-1.7733,-.5803,1.5908; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.8874331985 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 3.296e-02 Time for diagonalization 0.009 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 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7726,-1.246,-1.7909;-.0554,-.7247,-1.7511;.6892,-1.8733,-1.0511;.2756,-.0465,1.7397;.7871,-1.9399,1.1367;-2.2979,.0788,-1.8157;1.0081,2.8716,-.0902;1.5401,2.0716,-.2861;-.8176,2.8364,-2.0918;-1.5497,3.3811,-1.7862;.4532,2.6052,.6505;-.1343,2.9216,-1.3864;.4347,-2.7165,.6376;.9954,-3.4591,.8834;1.1766,-.4159,1.8587;1.6885,-.0443,1.1179;-1.4583,.3277,-1.4167;-1.2738,1.25,-1.7242;2.3346,.5308,-.5311;3.2537,.4507,-.8048;1.8203,-.1194,-1.0727;-2.0649,-2.4093,1.816;-1.2192,-2.6428,1.3849;-1.8871,-2.5234,2.7545;-1.4693,.3275,1.3986;-1.4797,.3739,.424;-1.7733,-.5803,1.5908; 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 1963 GEPOL Volume 1050.3453 GEPOL Surface-area 838.5305 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59075454 602.88743320 -1289.47818774 -2147.87412780 858.39594005 -0.07317938 -1368.86116195 682.27040740 2.00633231 44.999909512527 44.999909512527 89.999819025053 -45.098793416160 -4.021856092781 -49.120649508940 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3029 -530.2941 -530.2785 -530.1187 -530.0976 -530.0356 -529.9012 -529.8375 -529.7417 -30.5654 -30.3815 -30.2808 -30.1161 -29.9512 -29.8379 -29.7206 -29.5620 -29.3867 -16.2321 -16.1602 -16.1343 -15.9143 -15.8181 -15.7952 -15.6890 -15.6397 -15.4658 -13.3442 -13.1723 -12.7931 -12.4511 -12.2689 -12.1427 -11.9820 -11.7906 -11.3754 -10.2090 -10.1750 -10.1302 -10.0625 -9.9444 -9.9147 -9.8622 -9.8402 -9.6560 2.7067 3.9006 4.3092 4.6809 5.0205 5.2537 6.3937 6.5624 7.1248 7.8767 8.1429 8.6339 8.9865 9.2659 9.3868 9.3974 9.7615 9.9458 22.0991 22.2550 22.7042 23.2453 23.6536 23.7392 24.1945 24.6684 24.8611 25.1855 25.2577 25.4317 25.6498 26.3932 26.5707 27.0123 27.2696 27.4310 27.4895 27.9103 28.1808 28.3483 29.1457 29.2472 30.2232 30.2498 30.9583 31.0767 31.2768 31.7825 32.0662 32.3504 32.5986 32.9120 33.0826 33.6139 33.7665 34.2009 34.7751 35.6375 36.0768 37.4262 39.0357 39.4776 39.7328 46.2186 47.6206 47.6756 48.1410 48.1762 48.2279 48.3251 48.3360 48.4416 48.5162 48.5624 48.6349 48.6745 48.7103 48.7685 48.7968 48.8905 48.9986 49.0540 49.0939 49.2422 49.3598 49.4727 49.5863 49.9242 50.7424 50.9635 52.5819 53.0187 53.3460 53.6051 54.0110 54.6834 54.8936 55.3402 55.9625 67.7399 68.0417 68.5726 69.1848 69.5481 69.5568 70.1044 70.2756 70.9537 73.7655 73.8497 74.0930 74.4491 74.7946 74.8131 74.9948 75.4782 75.8174 686.8879 688.7253 689.6312 693.3013 693.7020 694.7167 695.5209 695.9339 696.7935 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938829 0.458053 0.449924 0.447226 0.461096 0.468438 -0.912803 0.467003 -0.913319 0.459985 0.457092 0.462735 -0.897630 0.467765 -0.943791 0.452094 -0.897806 0.469923 -0.902831 0.470094 0.466899 -0.910625 0.456482 0.456674 -0.946268 0.449301 0.443118 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9388 0.5419 0.5501 0.5528 0.5389 0.5316 8.9128 0.5330 8.9133 0.5400 0.5429 0.5373 8.8976 0.5322 8.9438 0.5479 8.8978 0.5301 8.9028 0.5299 0.5331 8.9106 0.5435 0.5433 8.9463 0.5507 0.5569 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9388 0.4581 0.4499 0.4472 0.4611 0.4684 -0.9128 0.4670 -0.9133 0.4600 0.4571 0.4627 -0.8976 0.4678 -0.9438 0.4521 -0.8978 0.4699 -0.9028 0.4701 0.4669 -0.9106 0.4565 0.4567 -0.9463 0.4493 0.4431 1.6083 0.8129 0.8188 0.8272 0.8143 0.7653 1.6332 0.8056 1.6330 0.7729 0.7786 0.8114 1.6830 0.7667 1.5976 0.8183 1.6887 0.8049 1.6801 0.7646 0.8093 1.6249 0.8152 0.7758 1.5878 0.8218 0.8290 1.6083 0.8129 0.8188 0.8272 0.8143 0.7653 1.6332 0.8056 1.6330 0.7729 0.7786 0.8114 1.6830 0.7667 1.5976 0.8183 1.6887 0.8049 1.6801 0.7646 0.8093 1.6249 0.8152 0.7758 1.5878 0.8218 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7028 0.1808 0.1340 0.1160 0.6768 0.1508 0.6325 0.1750 0.7635 0.6680 0.7713 0.1599 0.1363 0.7738 0.6523 0.1762 0.7653 0.1315 0.6974 0.1185 0.6260 0.1255 0.7616 0.6245 0.6827 0.7776 0.1368 0.6949 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010545811 -686.522057775407 -0.00043 0.09348 0.09305 -0.86034 0.04123 -0.81910 0.35303 -0.25402 0.09901 0.83030 2.11045 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7718,-1.2463,-1.7909;-.0563,-.7255,-1.7499;.6898,-1.874,-1.0512;.2758,-.047,1.7387;.7867,-1.9405,1.1383;-2.2975,.0796,-1.816;1.0102,2.8743,-.091;1.5392,2.0731,-.2899;-.8169,2.8374,-2.0918;-1.5496,3.382,-1.7872;.4549,2.6075,.6493;-.1341,2.9241,-1.3861;.4354,-2.7171,.6382;.9961,-3.4595,.8846;1.1768,-.416,1.8584;1.689,-.0447,1.1176;-1.4582,.3286,-1.4165;-1.274,1.2511,-1.7233;2.3335,.5311,-.5309;3.2529,.4503,-.8034;1.8197,-.1198,-1.0723;-2.0651,-2.4111,1.8162;-1.2191,-2.6443,1.3856;-1.8877,-2.5248,2.7549;-1.4694,.3253,1.399;-1.4796,.374,.4245;-1.7753,-.5823,1.5893; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.8109653319 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 3.298e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7718,-1.2463,-1.7909;-.0563,-.7255,-1.7499;.6898,-1.874,-1.0512;.2758,-.047,1.7387;.7867,-1.9405,1.1383;-2.2975,.0796,-1.816;1.0102,2.8743,-.091;1.5392,2.0731,-.2899;-.8169,2.8374,-2.0918;-1.5496,3.382,-1.7872;.4549,2.6075,.6493;-.1341,2.9241,-1.3861;.4354,-2.7171,.6382;.9961,-3.4595,.8846;1.1768,-.416,1.8584;1.689,-.0447,1.1176;-1.4582,.3286,-1.4165;-1.274,1.2511,-1.7233;2.3335,.5311,-.5309;3.2529,.4503,-.8034;1.8197,-.1198,-1.0723;-2.0651,-2.4111,1.8162;-1.2191,-2.6443,1.3856;-1.8877,-2.5248,2.7549;-1.4694,.3253,1.399;-1.4796,.374,.4245;-1.7753,-.5823,1.5893; 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 1962 GEPOL Volume 1050.3653 GEPOL Surface-area 838.5834 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59083935 602.81096533 -1289.40180468 -2147.72303143 858.32122675 -0.07321892 -1368.86200361 682.27116425 2.00633132 44.999910913984 44.999910913984 89.999821827969 -45.098562156515 -4.021835853329 -49.120398009844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2996 -530.2957 -530.2856 -530.1234 -530.0987 -530.0378 -529.9007 -529.8402 -529.7501 -30.5662 -30.3810 -30.2825 -30.1174 -29.9520 -29.8385 -29.7221 -29.5629 -29.3880 -16.2319 -16.1595 -16.1343 -15.9161 -15.8182 -15.7956 -15.6891 -15.6408 -15.4691 -13.3446 -13.1723 -12.7932 -12.4508 -12.2707 -12.1423 -11.9829 -11.7919 -11.3769 -10.2105 -10.1751 -10.1295 -10.0641 -9.9462 -9.9167 -9.8626 -9.8404 -9.6575 2.7062 3.8995 4.3085 4.6811 5.0197 5.2526 6.3928 6.5615 7.1245 7.8748 8.1401 8.6317 8.9844 9.2661 9.3855 9.3983 9.7589 9.9437 22.0991 22.2544 22.7030 23.2464 23.6531 23.7410 24.1945 24.6672 24.8622 25.1840 25.2566 25.4312 25.6486 26.3955 26.5720 27.0073 27.2688 27.4291 27.4905 27.9094 28.1824 28.3434 29.1431 29.2441 30.2288 30.2486 30.9532 31.0764 31.2739 31.7743 32.0643 32.3485 32.5992 32.9130 33.0824 33.6125 33.7631 34.1985 34.7704 35.6347 36.0726 37.4243 39.0363 39.4733 39.7238 46.2183 47.6233 47.6728 48.1389 48.1759 48.2289 48.3249 48.3368 48.4426 48.5159 48.5610 48.6336 48.6735 48.7085 48.7676 48.7973 48.8899 48.9972 49.0526 49.0924 49.2400 49.3598 49.4694 49.5814 49.9241 50.7414 50.9620 52.5792 53.0233 53.3456 53.6054 54.0064 54.6843 54.8861 55.3368 55.9579 67.7347 68.0355 68.5722 69.1835 69.5413 69.5587 70.1041 70.2726 70.9587 73.7624 73.8463 74.0903 74.4475 74.7868 74.8066 74.9942 75.4718 75.8086 686.8856 688.7216 689.6247 693.2956 693.6967 694.7139 695.5154 695.9311 696.7915 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938794 0.458075 0.449896 0.447242 0.461068 0.468437 -0.912803 0.467019 -0.913309 0.459968 0.457144 0.462716 -0.897666 0.467720 -0.943875 0.452075 -0.897802 0.469921 -0.902819 0.470139 0.466927 -0.910574 0.456475 0.456687 -0.946297 0.449293 0.443136 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9388 0.5419 0.5501 0.5528 0.5389 0.5316 8.9128 0.5330 8.9133 0.5400 0.5429 0.5373 8.8977 0.5323 8.9439 0.5479 8.8978 0.5301 8.9028 0.5299 0.5331 8.9106 0.5435 0.5433 8.9463 0.5507 0.5569 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9388 0.4581 0.4499 0.4472 0.4611 0.4684 -0.9128 0.4670 -0.9133 0.4600 0.4571 0.4627 -0.8977 0.4677 -0.9439 0.4521 -0.8978 0.4699 -0.9028 0.4701 0.4669 -0.9106 0.4565 0.4567 -0.9463 0.4493 0.4431 1.6083 0.8129 0.8188 0.8272 0.8143 0.7653 1.6332 0.8056 1.6330 0.7729 0.7785 0.8114 1.6829 0.7667 1.5975 0.8183 1.6887 0.8049 1.6802 0.7646 0.8092 1.6250 0.8152 0.7758 1.5878 0.8218 0.8290 1.6083 0.8129 0.8188 0.8272 0.8143 0.7653 1.6332 0.8056 1.6330 0.7729 0.7785 0.8114 1.6829 0.7667 1.5975 0.8183 1.6887 0.8049 1.6802 0.7646 0.8092 1.6250 0.8152 0.7758 1.5878 0.8218 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7029 0.1808 0.1340 0.1159 0.6768 0.1508 0.6325 0.1750 0.7635 0.6681 0.7713 0.1599 0.1362 0.7738 0.6523 0.1762 0.7653 0.1315 0.6972 0.1187 0.6261 0.1255 0.7616 0.6245 0.6827 0.7776 0.1368 0.6950 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010542911 -686.522151095886 -0.00438 0.09317 0.08879 -0.86005 0.04205 -0.81800 0.35137 -0.25458 0.09679 0.82848 2.10583 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.787,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7235;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8165;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.7288358708 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 3.299e-02 Time for diagonalization 0.009 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 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.787,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7235;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8165;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; 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 1961 GEPOL Volume 1050.3377 GEPOL Surface-area 838.5524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59083270 602.72883587 -1289.31966857 -2147.56272018 858.24305161 -0.07313217 -1368.86481734 682.27398464 2.00632715 44.999909944051 44.999909944051 89.999819888102 -45.098876051854 -4.021852355444 -49.120728407297 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2987 -530.2954 -530.2871 -530.1265 -530.0999 -530.0390 -529.9022 -529.8377 -529.7415 -30.5675 -30.3810 -30.2851 -30.1199 -29.9525 -29.8385 -29.7247 -29.5639 -29.3870 -16.2324 -16.1586 -16.1348 -15.9186 -15.8192 -15.7961 -15.6881 -15.6407 -15.4669 -13.3456 -13.1729 -12.7954 -12.4519 -12.2718 -12.1420 -11.9830 -11.7927 -11.3774 -10.2126 -10.1754 -10.1293 -10.0660 -9.9465 -9.9160 -9.8630 -9.8400 -9.6545 2.7080 3.8996 4.3104 4.6828 5.0200 5.2551 6.3920 6.5606 7.1271 7.8738 8.1380 8.6303 8.9835 9.2663 9.3874 9.4005 9.7568 9.9430 22.0952 22.2531 22.7028 23.2462 23.6551 23.7417 24.1933 24.6684 24.8628 25.1825 25.2565 25.4311 25.6476 26.3972 26.5751 27.0081 27.2724 27.4312 27.4889 27.9093 28.1834 28.3467 29.1414 29.2469 30.2342 30.2494 30.9515 31.0715 31.2753 31.7707 32.0640 32.3474 32.5944 32.9128 33.0825 33.6102 33.7564 34.2008 34.7673 35.6318 36.0727 37.4235 39.0329 39.4644 39.7240 46.2186 47.6159 47.6734 48.1368 48.1759 48.2294 48.3245 48.3355 48.4424 48.5146 48.5611 48.6330 48.6724 48.7075 48.7650 48.7974 48.8897 48.9971 49.0505 49.0934 49.2378 49.3579 49.4666 49.5785 49.9253 50.7424 50.9652 52.5821 53.0234 53.3463 53.6055 54.0063 54.6858 54.8849 55.3356 55.9584 67.7269 68.0313 68.5744 69.1831 69.5466 69.5599 70.1135 70.2761 70.9692 73.7658 73.8390 74.0977 74.4431 74.7884 74.8120 74.9916 75.4724 75.8076 686.8865 688.7187 689.6248 693.2946 693.6943 694.7040 695.5138 695.9252 696.7948 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938734 0.458090 0.449888 0.447220 0.461051 0.468430 -0.912710 0.467059 -0.913325 0.459972 0.457161 0.462686 -0.897747 0.467669 -0.943911 0.452088 -0.897774 0.469902 -0.902786 0.470081 0.466941 -0.910513 0.456463 0.456692 -0.946297 0.449269 0.443134 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5419 0.5501 0.5528 0.5389 0.5316 8.9127 0.5329 8.9133 0.5400 0.5428 0.5373 8.8977 0.5323 8.9439 0.5479 8.8978 0.5301 8.9028 0.5299 0.5331 8.9105 0.5435 0.5433 8.9463 0.5507 0.5569 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4581 0.4499 0.4472 0.4611 0.4684 -0.9127 0.4671 -0.9133 0.4600 0.4572 0.4627 -0.8977 0.4677 -0.9439 0.4521 -0.8978 0.4699 -0.9028 0.4701 0.4669 -0.9105 0.4565 0.4567 -0.9463 0.4493 0.4431 1.6084 0.8129 0.8189 0.8272 0.8143 0.7653 1.6333 0.8055 1.6330 0.7729 0.7784 0.8114 1.6827 0.7667 1.5975 0.8183 1.6887 0.8049 1.6803 0.7646 0.8092 1.6251 0.8152 0.7758 1.5878 0.8218 0.8290 1.6084 0.8129 0.8189 0.8272 0.8143 0.7653 1.6333 0.8055 1.6330 0.7729 0.7784 0.8114 1.6827 0.7667 1.5975 0.8183 1.6887 0.8049 1.6803 0.7646 0.8092 1.6251 0.8152 0.7758 1.5878 0.8218 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7029 0.1808 0.1339 0.1158 0.6768 0.1508 0.6325 0.1751 0.7635 0.6682 0.7714 0.1599 0.1361 0.7738 0.6524 0.1761 0.7654 0.1314 0.6971 0.1189 0.6262 0.1254 0.7616 0.6245 0.6828 0.7776 0.1368 0.6950 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010538524 -686.522157545880 -0.00229 0.09328 0.09099 -0.86055 0.04320 -0.81735 0.35628 -0.25447 0.10181 0.82868 2.10634 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 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.787,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7235;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8165;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.7288358708 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 3.299e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.787,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7235;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8165;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; 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 1961 GEPOL Volume 1050.3377 GEPOL Surface-area 838.5524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59078529 602.72883587 -1289.31962116 -2147.56211998 858.24249882 -0.07313633 -1368.86414785 682.27336256 2.00632800 44.999909955121 44.999909955121 89.999819910242 -45.098985685337 -4.021856118030 -49.120841803367 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2994 -530.2951 -530.2795 -530.1214 -530.0962 -530.0361 -529.9018 -529.8373 -529.7475 -30.5665 -30.3805 -30.2835 -30.1188 -29.9521 -29.8385 -29.7232 -29.5636 -29.3874 -16.2316 -16.1582 -16.1335 -15.9172 -15.8184 -15.7957 -15.6879 -15.6408 -15.4674 -13.3447 -13.1726 -12.7951 -12.4512 -12.2711 -12.1425 -11.9824 -11.7920 -11.3768 -10.2102 -10.1753 -10.1292 -10.0647 -9.9460 -9.9148 -9.8627 -9.8398 -9.6558 2.7083 3.8998 4.3111 4.6832 5.0201 5.2557 6.3922 6.5609 7.1272 7.8743 8.1382 8.6305 8.9838 9.2664 9.3872 9.4008 9.7576 9.9434 22.0956 22.2534 22.7028 23.2463 23.6555 23.7419 24.1938 24.6686 24.8630 25.1830 25.2568 25.4320 25.6478 26.3977 26.5753 27.0084 27.2727 27.4317 27.4896 27.9094 28.1836 28.3470 29.1416 29.2471 30.2354 30.2496 30.9519 31.0717 31.2754 31.7716 32.0646 32.3479 32.5956 32.9134 33.0828 33.6113 33.7571 34.2015 34.7679 35.6322 36.0732 37.4236 39.0335 39.4643 39.7241 46.2189 47.6166 47.6743 48.1378 48.1764 48.2296 48.3248 48.3361 48.4423 48.5152 48.5615 48.6337 48.6728 48.7085 48.7661 48.7975 48.8902 48.9968 49.0513 49.0937 49.2379 49.3587 49.4669 49.5782 49.9255 50.7424 50.9657 52.5827 53.0234 53.3473 53.6058 54.0068 54.6858 54.8856 55.3359 55.9583 67.7279 68.0318 68.5749 69.1836 69.5468 69.5601 70.1143 70.2767 70.9688 73.7663 73.8395 74.0977 74.4436 74.7894 74.8124 74.9909 75.4730 75.8081 686.8881 688.7200 689.6273 693.2959 693.6948 694.7060 695.5152 695.9271 696.7941 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938718 0.458085 0.449881 0.447234 0.461063 0.468423 -0.912648 0.467028 -0.913301 0.459941 0.457158 0.462702 -0.897759 0.467644 -0.943940 0.452080 -0.897755 0.469883 -0.902710 0.470049 0.466915 -0.910478 0.456438 0.456689 -0.946335 0.449272 0.443160 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5419 0.5501 0.5528 0.5389 0.5316 8.9126 0.5330 8.9133 0.5401 0.5428 0.5373 8.8978 0.5324 8.9439 0.5479 8.8978 0.5301 8.9027 0.5300 0.5331 8.9105 0.5436 0.5433 8.9463 0.5507 0.5568 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4581 0.4499 0.4472 0.4611 0.4684 -0.9126 0.4670 -0.9133 0.4599 0.4572 0.4627 -0.8978 0.4676 -0.9439 0.4521 -0.8978 0.4699 -0.9027 0.4700 0.4669 -0.9105 0.4564 0.4567 -0.9463 0.4493 0.4432 1.6084 0.8129 0.8189 0.8272 0.8143 0.7653 1.6334 0.8055 1.6330 0.7730 0.7784 0.8114 1.6827 0.7668 1.5975 0.8184 1.6888 0.8049 1.6804 0.7646 0.8093 1.6251 0.8152 0.7758 1.5877 0.8218 0.8289 1.6084 0.8129 0.8189 0.8272 0.8143 0.7653 1.6334 0.8055 1.6330 0.7730 0.7784 0.8114 1.6827 0.7668 1.5975 0.8184 1.6888 0.8049 1.6804 0.7646 0.8093 1.6251 0.8152 0.7758 1.5877 0.8218 0.8289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7029 0.1808 0.1339 0.1158 0.6769 0.1508 0.6325 0.1751 0.7635 0.6683 0.7714 0.1599 0.1360 0.7738 0.6524 0.1761 0.7654 0.1314 0.6970 0.1189 0.6263 0.1254 0.7617 0.6245 0.6829 0.7776 0.1368 0.6950 0.6936 0 1 0 2 0 20 1 16 2 12 3 14 3 24 4 12 4 14 5 16 6 7 6 10 6 11 7 18 8 9 8 11 8 17 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010538524 -686.522110133832 -0.00229 0.09326 0.09098 -0.86055 0.04357 -0.81698 0.35628 -0.25463 0.10165 0.82829 2.10535