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:.6104,-2.3743,-.4484;1.4983,-2.0129,-.241;.2862,-1.7974,-1.1674;-2.2946,-.6859,1.111;-.265,-1.8078,.8525;3.6763,-1.5536,-.4652;-1.8353,1.267,-1.157;-1.1426,1.7445,-.6712;2.1386,.984,-1.411;1.6307,1.5313,-.7818;-2.3166,.7612,-.468;1.445,.4891,-1.8827;-.7826,-1.4274,1.608;-.8599,-2.125,2.2613;-3.0784,-.1782,.8124;-3.6574,-.8298,.402;3.0147,-1.1198,.0782;2.7557,-.3217,-.4382;.3774,2.3381,.2609;.474,3.2742,.4572;.2519,1.8922,1.1299;-.1365,-.4641,-2.3104;-.3992,-.6218,-3.2232;-.817,.1463,-1.9312;-.0926,1.0406,2.586;-.9828,1.3736,2.7753;-.2511,.1191,2.2756; 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 604.3771696322 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 3.099e-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:.6104,-2.3743,-.4484;1.4983,-2.0129,-.241;.2862,-1.7974,-1.1674;-2.2946,-.6859,1.111;-.265,-1.8078,.8525;3.6763,-1.5536,-.4652;-1.8353,1.267,-1.157;-1.1426,1.7445,-.6712;2.1386,.984,-1.411;1.6307,1.5313,-.7818;-2.3166,.7612,-.468;1.445,.4891,-1.8827;-.7826,-1.4274,1.608;-.8599,-2.125,2.2613;-3.0784,-.1782,.8124;-3.6574,-.8298,.402;3.0147,-1.1198,.0782;2.7557,-.3217,-.4382;.3774,2.3381,.2609;.474,3.2742,.4572;.2519,1.8922,1.1299;-.1365,-.4641,-2.3104;-.3992,-.6218,-3.2232;-.817,.1463,-1.9312;-.0926,1.0406,2.586;-.9828,1.3736,2.7753;-.2511,.1191,2.2756; 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 1968 GEPOL Volume 1043.1528 GEPOL Surface-area 833.3847 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59190028 604.37716963 -1290.96906991 -2151.42252137 860.45345146 -0.06970051 -1368.87688207 682.28498179 2.00631249 45.000002249434 45.000002249434 90.000004498868 -45.103242007901 -4.023357718130 -49.126599726031 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 -530.3298 -530.2640 -530.1931 -530.1488 -530.0486 -529.9623 -529.8382 -529.8058 -529.7808 -30.5549 -30.3202 -30.2563 -30.1174 -29.9712 -29.7894 -29.6855 -29.5198 -29.3812 -16.1676 -16.0936 -16.0463 -15.9982 -15.7985 -15.7891 -15.7214 -15.6275 -15.5978 -13.4438 -13.1148 -12.8368 -12.6269 -12.2488 -11.9900 -11.8596 -11.7437 -11.2437 -10.2229 -10.1640 -10.0991 -10.0007 -9.9453 -9.8786 -9.8158 -9.7936 -9.7475 2.8540 3.9800 4.3089 4.6049 5.0435 5.2954 6.4999 6.6358 6.7526 7.8622 8.4043 8.7346 8.9729 9.2085 9.5366 9.6955 10.0004 10.2066 22.0862 22.5688 22.8148 22.9858 23.6164 23.6687 24.0935 24.2187 24.7129 25.0765 25.3547 25.5397 25.7329 26.0346 26.7284 26.7643 27.1260 27.3053 27.5890 28.2141 28.2244 28.5795 29.0022 29.4300 30.0547 30.4074 30.6402 31.1341 31.3978 31.7326 32.2424 32.4703 32.8240 33.0453 33.2647 33.5444 33.8270 34.0901 34.5574 34.9457 36.1337 37.9679 38.0812 39.4371 40.3162 46.2817 47.6592 48.0364 48.1331 48.2410 48.3153 48.3736 48.4018 48.4493 48.5462 48.6245 48.6449 48.6623 48.7304 48.7692 48.8083 48.9092 48.9545 49.0318 49.1128 49.2283 49.2583 49.3590 49.5126 50.4483 50.8225 51.7257 51.9773 53.2762 53.4200 53.7027 53.9384 54.5481 54.8524 55.0780 55.8858 67.5414 68.2967 68.8608 69.3611 69.5967 69.6800 70.0637 70.5427 70.6977 73.8338 74.3863 74.5809 74.8114 75.0359 75.2842 75.4793 75.7564 76.3729 686.8472 689.0313 690.7096 692.3751 693.9520 695.0847 695.5558 696.2543 696.5703 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 -0.947877 0.449297 0.455515 0.464997 0.472594 0.456020 -0.947890 0.450531 -0.940320 0.455104 0.451942 0.449186 -0.902609 0.470266 -0.915421 0.459008 -0.918751 0.455250 -0.898050 0.467474 0.468075 -0.903142 0.466258 0.464819 -0.909622 0.459461 0.467884 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 8.9479 0.5507 0.5445 0.5350 0.5274 0.5440 8.9479 0.5495 8.9403 0.5449 0.5481 0.5508 8.9026 0.5297 8.9154 0.5410 8.9188 0.5448 8.8980 0.5325 0.5319 8.9031 0.5337 0.5352 8.9096 0.5405 0.5321 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 -0.9479 0.4493 0.4555 0.4650 0.4726 0.4560 -0.9479 0.4505 -0.9403 0.4551 0.4519 0.4492 -0.9026 0.4703 -0.9154 0.4590 -0.9188 0.4552 -0.8980 0.4675 0.4681 -0.9031 0.4663 0.4648 -0.9096 0.4595 0.4679 1.5994 0.8260 0.8157 0.8067 0.8061 0.7761 1.5935 0.8183 1.6028 0.8153 0.8243 0.8194 1.6863 0.7633 1.6253 0.7741 1.6176 0.8215 1.6848 0.7661 0.8067 1.6753 0.7676 0.8117 1.6389 0.7735 0.8033 1.5994 0.8260 0.8157 0.8067 0.8061 0.7761 1.5935 0.8183 1.6028 0.8153 0.8243 0.8194 1.6863 0.7633 1.6253 0.7741 1.6176 0.8215 1.6848 0.7661 0.8067 1.6753 0.7676 0.8117 1.6389 0.7735 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6735 0.6869 0.1920 0.1527 0.1282 0.1358 0.6659 0.6117 0.7778 0.6983 0.6702 0.1800 0.1197 0.6911 0.7031 0.1641 0.1259 0.1551 0.1153 0.7616 0.1348 0.7749 0.6564 0.7647 0.6374 0.1667 0.7655 0.6285 0.7729 0.6682 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010255601 -686.522954133550 -1.16486 -0.15139 -1.31625 -0.46280 0.02146 -0.44134 -0.03530 0.25270 0.21740 1.40519 3.57171 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:.607,-2.3673,-.4433;1.4966,-2.0092,-.2366;.2892,-1.7935,-1.1678;-2.2978,-.6879,1.1166;-.2679,-1.8063,.8524;3.6744,-1.5545,-.4701;-1.828,1.2669,-1.1606;-1.1412,1.749,-.6664;2.1368,.9808,-1.4098;1.6275,1.5316,-.7846;-2.3167,.7615,-.4752;1.4425,.4879,-1.8824;-.7839,-1.4264,1.6119;-.8641,-2.1299,2.263;-3.0786,-.1803,.8107;-3.6482,-.8316,.3903;3.0159,-1.1194,.0793;2.755,-.3207,-.4349;.3775,2.3385,.2601;.4661,3.2759,.4573;.2497,1.891,1.1295;-.1347,-.4651,-2.3153;-.4022,-.6212,-3.226;-.8173,.1382,-1.9278;-.0866,1.0372,2.5809;-.9647,1.3741,2.793;-.259,.1223,2.2696; 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 604.5951805167 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 3.086e-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 0.010 sec Total time needed 0.020 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:.607,-2.3673,-.4433;1.4966,-2.0092,-.2366;.2892,-1.7935,-1.1678;-2.2978,-.6879,1.1166;-.2679,-1.8063,.8524;3.6744,-1.5545,-.4701;-1.828,1.2669,-1.1606;-1.1412,1.749,-.6664;2.1368,.9808,-1.4098;1.6275,1.5316,-.7846;-2.3167,.7615,-.4752;1.4425,.4879,-1.8824;-.7839,-1.4264,1.6119;-.8641,-2.1299,2.263;-3.0786,-.1803,.8107;-3.6482,-.8316,.3903;3.0159,-1.1194,.0793;2.755,-.3207,-.4349;.3775,2.3385,.2601;.4661,3.2759,.4573;.2497,1.891,1.1295;-.1347,-.4651,-2.3153;-.4022,-.6212,-3.226;-.8173,.1382,-1.9278;-.0866,1.0372,2.5809;-.9647,1.3741,2.793;-.259,.1223,2.2696; 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 1967 GEPOL Volume 1042.9994 GEPOL Surface-area 833.0420 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59214026 604.59518052 -1291.18732078 -2151.87579784 860.68847706 -0.06964666 -1368.87850799 682.28636773 2.00631080 45.000002915937 45.000002915937 90.000005831875 -45.103508838497 -4.023554313927 -49.127063152424 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 -530.3356 -530.2682 -530.1881 -530.1333 -530.0341 -529.9604 -529.8369 -529.8120 -529.7929 -30.5534 -30.3073 -30.2675 -30.1117 -29.9767 -29.8061 -29.6818 -29.5109 -29.3764 -16.1438 -16.0820 -16.0521 -16.0117 -15.8201 -15.7780 -15.7208 -15.6198 -15.5933 -13.4514 -13.1142 -12.8414 -12.6312 -12.2480 -11.9904 -11.8638 -11.7455 -11.2413 -10.2197 -10.1608 -10.0994 -10.0063 -9.9414 -9.8764 -9.8176 -9.7913 -9.7456 2.8609 3.9918 4.3037 4.6023 5.0434 5.3153 6.5006 6.6314 6.7465 7.9002 8.4005 8.7606 8.9825 9.2169 9.5487 9.6836 9.9957 10.2206 22.0739 22.5629 22.7996 22.9977 23.6276 23.6694 24.0903 24.2161 24.6977 25.0762 25.3399 25.5377 25.7233 26.0507 26.7259 26.7742 27.1384 27.3115 27.5989 28.2068 28.2200 28.5758 29.0013 29.4471 30.0493 30.4254 30.6654 31.1177 31.4060 31.7364 32.2624 32.4662 32.8376 33.0505 33.2586 33.5501 33.8420 34.0887 34.5734 34.9470 36.1178 37.9793 38.0768 39.4197 40.2945 46.2908 47.6756 48.0257 48.1306 48.2385 48.3120 48.3659 48.4133 48.4554 48.5483 48.6320 48.6464 48.6628 48.7333 48.7467 48.8095 48.9115 48.9568 49.0469 49.1115 49.2237 49.2464 49.3544 49.5168 50.4519 50.8419 51.7178 51.9621 53.2574 53.4278 53.6958 53.9274 54.5620 54.8385 55.0854 55.8938 67.7187 68.3560 68.8675 69.3368 69.6032 69.7050 70.0371 70.5307 70.6210 73.9631 74.3978 74.6358 74.8448 75.0504 75.2701 75.4084 75.7334 76.4682 686.8553 689.0355 690.7735 692.3812 693.9678 695.1203 695.5727 696.2530 696.5869 -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 -0.947503 0.449409 0.455662 0.464684 0.472987 0.455975 -0.947879 0.450655 -0.940472 0.455124 0.451799 0.449209 -0.903553 0.470218 -0.915277 0.458717 -0.918853 0.455393 -0.898416 0.467529 0.468551 -0.903291 0.466254 0.464944 -0.909570 0.459517 0.468188 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 8.9475 0.5506 0.5443 0.5353 0.5270 0.5440 8.9479 0.5493 8.9405 0.5449 0.5482 0.5508 8.9036 0.5298 8.9153 0.5413 8.9189 0.5446 8.8984 0.5325 0.5314 8.9033 0.5337 0.5351 8.9096 0.5405 0.5318 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 -0.9475 0.4494 0.4557 0.4647 0.4730 0.4560 -0.9479 0.4507 -0.9405 0.4551 0.4518 0.4492 -0.9036 0.4702 -0.9153 0.4587 -0.9189 0.4554 -0.8984 0.4675 0.4686 -0.9033 0.4663 0.4649 -0.9096 0.4595 0.4682 1.6001 0.8259 0.8156 0.8070 0.8054 0.7762 1.5938 0.8182 1.6028 0.8152 0.8242 0.8194 1.6851 0.7634 1.6254 0.7742 1.6176 0.8214 1.6848 0.7661 0.8061 1.6752 0.7676 0.8115 1.6392 0.7733 0.8034 1.6001 0.8259 0.8156 0.8070 0.8054 0.7762 1.5938 0.8182 1.6028 0.8152 0.8242 0.8194 1.6851 0.7634 1.6254 0.7742 1.6176 0.8214 1.6848 0.7661 0.8061 1.6752 0.7676 0.8115 1.6392 0.7733 0.8034 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6732 0.6865 0.1929 0.1529 0.1284 0.1359 0.6664 0.6100 0.7779 0.6972 0.6707 0.1804 0.1207 0.6911 0.7029 0.1642 0.1259 0.1545 0.1156 0.7616 0.1353 0.7752 0.6562 0.7646 0.6361 0.1672 0.7654 0.6279 0.7731 0.6677 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010259765 -686.523131139300 -1.18936 -0.14939 -1.33875 -0.46044 0.02306 -0.43738 -0.02334 0.25103 0.22770 1.42667 3.62631 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:.6015,-2.3578,-.4346;1.4926,-2.0017,-.2303;.2865,-1.7867,-1.1627;-2.2994,-.6906,1.1156;-.2683,-1.8039,.8558;3.6705,-1.5564,-.4752;-1.8215,1.2654,-1.162;-1.1341,1.7485,-.6666;2.1328,.9788,-1.4094;1.622,1.5294,-.785;-2.311,.7612,-.4762;1.4387,.4842,-1.8808;-.7872,-1.4264,1.6171;-.8699,-2.1349,2.2645;-3.0808,-.1847,.8087;-3.6381,-.8358,.3726;3.0169,-1.1182,.0791;2.7546,-.3201,-.4357;.3735,2.3384,.2588;.4535,3.2767,.4575;.248,1.8882,1.1286;-.1362,-.4682,-2.3185;-.4029,-.6241,-3.229;-.8117,.1457,-1.9345;-.0764,1.0346,2.5751;-.9435,1.3767,2.8143;-.2622,.123,2.2666; 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 604.9285540163 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 3.061e-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 0.056 sec Total time needed 0.066 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:.6015,-2.3578,-.4346;1.4926,-2.0017,-.2303;.2865,-1.7867,-1.1627;-2.2994,-.6906,1.1156;-.2683,-1.8039,.8558;3.6705,-1.5564,-.4752;-1.8215,1.2654,-1.162;-1.1341,1.7485,-.6666;2.1328,.9788,-1.4094;1.622,1.5294,-.785;-2.311,.7612,-.4762;1.4387,.4842,-1.8808;-.7872,-1.4264,1.6171;-.8699,-2.1349,2.2645;-3.0808,-.1847,.8087;-3.6381,-.8358,.3726;3.0169,-1.1182,.0791;2.7546,-.3201,-.4357;.3735,2.3384,.2588;.4535,3.2767,.4575;.248,1.8882,1.1286;-.1362,-.4682,-2.3185;-.4029,-.6241,-3.229;-.8117,.1457,-1.9345;-.0764,1.0346,2.5751;-.9435,1.3767,2.8143;-.2622,.123,2.2666; 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 1042.7364 GEPOL Surface-area 832.4485 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59234197 604.92855402 -1291.52089599 -2152.54875311 861.02785712 -0.06959789 -1368.87876817 682.28642619 2.00631101 45.000002614323 45.000002614323 90.000005228645 -45.103540041907 -4.023816070265 -49.127356112172 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 -530.3253 -530.2681 -530.1859 -530.1387 -530.0315 -529.9609 -529.8394 -529.8217 -529.7925 -30.5526 -30.2982 -30.2742 -30.1099 -29.9790 -29.8094 -29.6798 -29.5047 -29.3732 -16.1305 -16.0739 -16.0584 -16.0197 -15.8305 -15.7715 -15.7221 -15.6147 -15.5869 -13.4604 -13.1117 -12.8484 -12.6302 -12.2489 -11.9970 -11.8607 -11.7483 -11.2403 -10.2144 -10.1549 -10.0998 -10.0097 -9.9404 -9.8762 -9.8207 -9.7895 -9.7452 2.8673 3.9992 4.3038 4.6002 5.0424 5.3177 6.4989 6.6391 6.7506 7.9218 8.4126 8.7768 8.9937 9.2358 9.5652 9.6870 10.0093 10.2467 22.0682 22.5521 22.7843 23.0107 23.6161 23.6765 24.0922 24.2156 24.6906 25.0700 25.3265 25.5382 25.7257 26.0500 26.7244 26.7848 27.1381 27.3095 27.6053 28.1787 28.2282 28.5698 29.0081 29.4626 30.0587 30.4598 30.6848 31.1255 31.4268 31.7505 32.3016 32.4374 32.8406 33.0599 33.2724 33.5534 33.8620 34.0773 34.6007 34.9429 36.0948 38.0178 38.0657 39.4360 40.2892 46.3060 47.6834 48.0248 48.1297 48.2353 48.3139 48.3601 48.4195 48.4627 48.5552 48.6409 48.6532 48.6676 48.7267 48.7421 48.8107 48.9142 48.9505 49.0406 49.1143 49.2240 49.2404 49.3593 49.5157 50.4572 50.8559 51.7092 51.9654 53.2296 53.4288 53.6882 53.9148 54.5781 54.8425 55.0837 55.9126 67.7957 68.4230 68.8728 69.3484 69.6300 69.7342 70.0445 70.5597 70.6355 74.0275 74.4196 74.6433 74.8766 75.0848 75.2389 75.4681 75.7756 76.5861 686.8660 689.0601 690.8168 692.4188 693.9910 695.1608 695.5935 696.2944 696.6228 -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 -0.947273 0.449607 0.456026 0.464456 0.473418 0.455870 -0.948020 0.451095 -0.940538 0.455167 0.451323 0.449196 -0.904211 0.469860 -0.915414 0.458459 -0.918783 0.455491 -0.898728 0.467564 0.469147 -0.903843 0.466298 0.465251 -0.910054 0.459997 0.468640 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 8.9473 0.5504 0.5440 0.5355 0.5266 0.5441 8.9480 0.5489 8.9405 0.5448 0.5487 0.5508 8.9042 0.5301 8.9154 0.5415 8.9188 0.5445 8.8987 0.5324 0.5309 8.9038 0.5337 0.5347 8.9101 0.5400 0.5314 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 -0.9473 0.4496 0.4560 0.4645 0.4734 0.4559 -0.9480 0.4511 -0.9405 0.4552 0.4513 0.4492 -0.9042 0.4699 -0.9154 0.4585 -0.9188 0.4555 -0.8987 0.4676 0.4691 -0.9038 0.4663 0.4653 -0.9101 0.4600 0.4686 1.6008 0.8257 0.8154 0.8074 0.8046 0.7763 1.5938 0.8180 1.6028 0.8152 0.8246 0.8195 1.6844 0.7638 1.6250 0.7744 1.6178 0.8212 1.6851 0.7661 0.8054 1.6746 0.7676 0.8112 1.6388 0.7728 0.8032 1.6008 0.8257 0.8154 0.8074 0.8046 0.7763 1.5938 0.8180 1.6028 0.8152 0.8246 0.8195 1.6844 0.7638 1.6250 0.7744 1.6178 0.8212 1.6851 0.7661 0.8054 1.6746 0.7676 0.8112 1.6388 0.7728 0.8032 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6728 0.6857 0.1945 0.1532 0.1288 0.1364 0.6664 0.6077 0.7780 0.6953 0.6715 0.1812 0.1224 0.6910 0.7026 0.1643 0.1259 0.1540 0.1159 0.7619 0.1360 0.7755 0.6559 0.7645 0.6344 0.1682 0.7653 0.6267 0.7728 0.6668 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010269968 -686.523215851298 -1.18193 -0.14451 -1.32644 -0.45330 0.02396 -0.42934 -0.02436 0.24977 0.22541 1.41230 3.58978 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:.5918,-2.34,-.4193;1.4856,-1.9879,-.2183;.281,-1.7729,-1.153;-2.3035,-.6924,1.1174;-.2742,-1.7999,.8598;3.6625,-1.5586,-.485;-1.8075,1.2654,-1.1659;-1.1196,1.7463,-.6665;2.1268,.9763,-1.4081;1.6128,1.5279,-.7868;-2.2999,.7617,-.4822;1.4342,.4807,-1.8811;-.7954,-1.4264,1.6251;-.8797,-2.1409,2.2664;-3.0846,-.1922,.7992;-3.6191,-.8461,.3377;3.0183,-1.1165,.0779;2.7533,-.3183,-.4358;.3652,2.3366,.2572;.4302,3.2764,.4559;.2431,1.8842,1.1281;-.1349,-.4696,-2.3244;-.4057,-.6262,-3.2335;-.8108,.1412,-1.9344;-.0544,1.0293,2.5657;-.9035,1.3826,2.8539;-.2644,.1208,2.2637; 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 605.5778849415 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.016e-02 Time for diagonalization 0.009 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:.5918,-2.34,-.4193;1.4856,-1.9879,-.2183;.281,-1.7729,-1.153;-2.3035,-.6924,1.1174;-.2742,-1.7999,.8598;3.6625,-1.5586,-.485;-1.8075,1.2654,-1.1659;-1.1196,1.7463,-.6665;2.1268,.9763,-1.4081;1.6128,1.5279,-.7868;-2.2999,.7617,-.4822;1.4342,.4807,-1.8811;-.7954,-1.4264,1.6251;-.8797,-2.1409,2.2664;-3.0846,-.1922,.7992;-3.6191,-.8461,.3377;3.0183,-1.1165,.0779;2.7533,-.3183,-.4358;.3652,2.3366,.2572;.4302,3.2764,.4559;.2431,1.8842,1.1281;-.1349,-.4696,-2.3244;-.4057,-.6262,-3.2335;-.8108,.1412,-1.9344;-.0544,1.0293,2.5657;-.9035,1.3826,2.8539;-.2644,.1208,2.2637; 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 1957 GEPOL Volume 1042.3075 GEPOL Surface-area 831.3653 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59267633 605.57788494 -1292.17056127 -2153.85807966 861.68751838 -0.06964370 -1368.86454941 682.27187308 2.00633296 44.999998603342 44.999998603342 89.999997206684 -45.102198398159 -4.024243435273 -49.126441833432 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 -530.2800 -530.2589 -530.1811 -530.1578 -530.0195 -529.9536 -529.8467 -529.8386 -529.7838 -30.5468 -30.2877 -30.2719 -30.1035 -29.9700 -29.7982 -29.6757 -29.4942 -29.3664 -16.1235 -16.0721 -16.0552 -16.0147 -15.8208 -15.7656 -15.7238 -15.6117 -15.5831 -13.4725 -13.1062 -12.8510 -12.6260 -12.2469 -12.0039 -11.8594 -11.7406 -11.2328 -10.2028 -10.1383 -10.0974 -10.0090 -9.9313 -9.8753 -9.8265 -9.7849 -9.7408 2.8770 4.0097 4.3086 4.5970 5.0376 5.3026 6.5016 6.6595 6.7614 7.9464 8.4379 8.7991 9.0122 9.2721 9.5980 9.7020 10.0245 10.2941 22.0532 22.5294 22.7583 23.0244 23.5794 23.6991 24.0839 24.2241 24.6843 25.0522 25.3125 25.5407 25.7228 26.0451 26.7160 26.7810 27.1331 27.3161 27.6104 28.0961 28.2573 28.5567 29.0197 29.4828 30.0797 30.5268 30.7212 31.1398 31.4668 31.7771 32.3394 32.3707 32.8618 33.0849 33.2908 33.5481 33.9079 34.0711 34.6483 34.9475 36.0598 38.0563 38.0802 39.4611 40.2816 46.3282 47.7061 48.0336 48.1306 48.2363 48.3170 48.3597 48.4254 48.4761 48.5666 48.6462 48.6607 48.6709 48.7223 48.7485 48.8198 48.9205 48.9487 49.0513 49.1198 49.2235 49.2406 49.3720 49.5192 50.4682 50.8664 51.6959 51.9742 53.1829 53.4241 53.6832 53.8873 54.6038 54.8310 55.0827 55.9581 67.8510 68.4913 68.8753 69.3766 69.6488 69.7709 70.0817 70.5837 70.7127 74.0607 74.4580 74.6724 74.9386 75.0696 75.2483 75.6191 75.7853 76.8127 686.8796 689.1213 690.8646 692.4872 694.0394 695.2260 695.6331 696.3843 696.6833 -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 -0.947352 0.450070 0.456619 0.464075 0.474098 0.455687 -0.948554 0.451897 -0.940800 0.455215 0.450566 0.449329 -0.904579 0.469112 -0.915572 0.457868 -0.918536 0.455596 -0.899129 0.467574 0.470091 -0.904431 0.466379 0.465587 -0.910830 0.460741 0.469278 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 8.9474 0.5499 0.5434 0.5359 0.5259 0.5443 8.9486 0.5481 8.9408 0.5448 0.5494 0.5507 8.9046 0.5309 8.9156 0.5421 8.9185 0.5444 8.8991 0.5324 0.5299 8.9044 0.5336 0.5344 8.9108 0.5393 0.5307 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 -0.9474 0.4501 0.4566 0.4641 0.4741 0.4557 -0.9486 0.4519 -0.9408 0.4552 0.4506 0.4493 -0.9046 0.4691 -0.9156 0.4579 -0.9185 0.4556 -0.8991 0.4676 0.4701 -0.9044 0.4664 0.4656 -0.9108 0.4607 0.4693 1.6012 0.8254 0.8150 0.8079 0.8033 0.7765 1.5936 0.8178 1.6027 0.8151 0.8252 0.8195 1.6842 0.7645 1.6244 0.7748 1.6183 0.8211 1.6857 0.7661 0.8044 1.6742 0.7676 0.8109 1.6383 0.7721 0.8028 1.6012 0.8254 0.8150 0.8079 0.8033 0.7765 1.5936 0.8178 1.6027 0.8151 0.8252 0.8195 1.6842 0.7645 1.6244 0.7748 1.6183 0.8211 1.6857 0.7661 0.8044 1.6742 0.7676 0.8109 1.6383 0.7721 0.8028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6717 0.6843 0.1968 0.1539 0.1297 0.1373 0.6663 0.6041 0.7782 0.6916 0.6729 0.1828 0.1257 0.6910 0.7018 0.1646 0.1258 0.1532 0.1166 0.7624 0.1374 0.7760 0.6555 0.7644 0.6314 0.1701 0.7652 0.6247 0.7724 0.6647 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010290665 -686.523307993620 -1.18900 -0.13369 -1.32268 -0.45546 0.02507 -0.43039 -0.00709 0.24897 0.24188 1.41182 3.58856 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:.582,-2.323,-.404;1.4788,-1.9751,-.2078;.2732,-1.761,-1.1428;-2.3077,-.6944,1.1162;-.2804,-1.7922,.8673;3.6524,-1.5607,-.4944;-1.7949,1.2661,-1.1678;-1.105,1.7416,-.6649;2.1211,.9762,-1.4089;1.6057,1.528,-.789;-2.2897,.7614,-.4876;1.43,.4788,-1.8827;-.8059,-1.4234,1.6339;-.8898,-2.1406,2.271;-3.0893,-.2021,.7853;-3.6009,-.8596,.3014;3.0175,-1.1143,.075;2.7515,-.3153,-.4375;.356,2.3321,.2572;.4066,3.2731,.4542;.2414,1.8782,1.1295;-.1351,-.4721,-2.3269;-.4063,-.632,-3.2356;-.8077,.1452,-1.9395;-.0309,1.0228,2.5618;-.8632,1.3871,2.8859;-.2623,.1164,2.2643; 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 606.2551757800 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 2.981e-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:.582,-2.323,-.404;1.4788,-1.9751,-.2078;.2732,-1.761,-1.1428;-2.3077,-.6944,1.1162;-.2804,-1.7922,.8673;3.6524,-1.5607,-.4944;-1.7949,1.2661,-1.1678;-1.105,1.7416,-.6649;2.1211,.9762,-1.4089;1.6057,1.528,-.789;-2.2897,.7614,-.4876;1.43,.4788,-1.8827;-.8059,-1.4234,1.6339;-.8898,-2.1406,2.271;-3.0893,-.2021,.7853;-3.6009,-.8596,.3014;3.0175,-1.1143,.075;2.7515,-.3153,-.4375;.356,2.3321,.2572;.4066,3.2731,.4542;.2414,1.8782,1.1295;-.1351,-.4721,-2.3269;-.4063,-.632,-3.2356;-.8077,.1452,-1.9395;-.0309,1.0228,2.5618;-.8632,1.3871,2.8859;-.2623,.1164,2.2643; 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 1956 GEPOL Volume 1041.3962 GEPOL Surface-area 829.8785 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59296099 606.25517578 -1292.84813677 -2155.22557270 862.37743593 -0.06968934 -1368.86928410 682.27632312 2.00632682 44.999996125235 44.999996125235 89.999992250470 -45.102724825309 -4.024766394624 -49.127491219933 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 -530.2830 -530.2633 -530.1802 -530.1673 -530.0207 -529.9571 -529.8458 -529.8398 -529.7742 -30.5506 -30.2921 -30.2699 -30.1008 -29.9624 -29.7907 -29.6747 -29.4882 -29.3606 -16.1342 -16.0790 -16.0628 -16.0083 -15.8125 -15.7681 -15.7299 -15.6142 -15.5833 -13.4820 -13.1114 -12.8520 -12.6221 -12.2477 -12.0125 -11.8541 -11.7348 -11.2258 -10.2033 -10.1323 -10.0949 -10.0074 -9.9255 -9.8763 -9.8280 -9.7813 -9.7377 2.8870 4.0206 4.3147 4.5962 5.0324 5.3016 6.5032 6.6860 6.7753 7.9614 8.4686 8.8133 9.0279 9.3087 9.6233 9.7297 10.0467 10.3303 22.0340 22.5103 22.7394 23.0375 23.5474 23.7115 24.0784 24.2319 24.6854 25.0398 25.3001 25.5427 25.7205 26.0364 26.7070 26.7745 27.1277 27.3147 27.6160 28.0039 28.2873 28.5487 29.0270 29.4989 30.1048 30.5867 30.7451 31.1626 31.5073 31.8034 32.2872 32.4273 32.8633 33.0990 33.3168 33.5313 33.9370 34.0601 34.6916 34.9593 36.0434 38.0556 38.1460 39.4947 40.2806 46.3551 47.7267 48.0392 48.1356 48.2364 48.3220 48.3608 48.4214 48.4760 48.5687 48.6452 48.6619 48.6764 48.7235 48.7523 48.8261 48.9238 48.9486 49.0509 49.1255 49.2231 49.2474 49.3862 49.5189 50.4710 50.8699 51.6839 51.9846 53.1429 53.4114 53.6631 53.8543 54.6120 54.8222 55.0649 55.9878 67.8924 68.5503 68.8733 69.4065 69.6763 69.8036 70.1232 70.6270 70.8405 74.0886 74.5050 74.6915 74.9749 75.0950 75.3008 75.7474 75.8400 76.9851 686.8894 689.1707 690.8935 692.5542 694.0798 695.2710 695.6599 696.4750 696.7366 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 -0.947377 0.450370 0.456985 0.464122 0.474974 0.455719 -0.949560 0.452884 -0.940873 0.455362 0.449974 0.449417 -0.905553 0.469096 -0.916131 0.457542 -0.918542 0.455747 -0.899603 0.467788 0.470860 -0.905032 0.466390 0.465961 -0.911417 0.461051 0.469842 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 8.9474 0.5496 0.5430 0.5359 0.5250 0.5443 8.9496 0.5471 8.9409 0.5446 0.5500 0.5506 8.9056 0.5309 8.9161 0.5425 8.9185 0.5443 8.8996 0.5322 0.5291 8.9050 0.5336 0.5340 8.9114 0.5389 0.5302 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 -0.9474 0.4504 0.4570 0.4641 0.4750 0.4557 -0.9496 0.4529 -0.9409 0.4554 0.4500 0.4494 -0.9056 0.4691 -0.9161 0.4575 -0.9185 0.4557 -0.8996 0.4678 0.4709 -0.9050 0.4664 0.4660 -0.9114 0.4611 0.4698 1.6014 0.8252 0.8148 0.8080 0.8020 0.7764 1.5927 0.8174 1.6027 0.8149 0.8257 0.8196 1.6835 0.7645 1.6236 0.7751 1.6186 0.8209 1.6861 0.7659 0.8036 1.6738 0.7677 0.8104 1.6378 0.7718 0.8023 1.6014 0.8252 0.8148 0.8080 0.8020 0.7764 1.5927 0.8174 1.6027 0.8149 0.8257 0.8196 1.6835 0.7645 1.6236 0.7751 1.6186 0.8209 1.6861 0.7659 0.8036 1.6738 0.7677 0.8104 1.6378 0.7718 0.8023 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6708 0.6831 0.1986 0.1545 0.1305 0.1379 0.6658 0.6010 0.7781 0.6880 0.6739 0.1841 0.1289 0.6911 0.7013 0.1648 0.1253 0.1527 0.1171 0.7623 0.1386 0.7763 0.6552 0.7641 0.6289 0.1717 0.7651 0.6228 0.7721 0.6626 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010312113 -686.523359244754 -1.17745 -0.12265 -1.30009 -0.45409 0.02372 -0.43037 -0.00294 0.25013 0.24719 1.39160 3.53718 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:.5806,-2.3216,-.4025;1.4772,-1.9735,-.2066;.2699,-1.7599,-1.1405;-2.3068,-.6964,1.1095;-.2826,-1.7891,.8703;3.6502,-1.5604,-.4945;-1.7939,1.2674,-1.168;-1.1033,1.7398,-.664;2.1209,.9789,-1.4109;1.6064,1.529,-.7891;-2.2893,.7609,-.49;1.4302,.4808,-1.8845;-.8075,-1.4194,1.6362;-.8916,-2.1343,2.2743;-3.0886,-.205,.7781;-3.6024,-.8627,.3005;3.0151,-1.1132,.0727;2.7504,-.3142,-.4404;.3545,2.3287,.26;.4053,3.2696,.4551;.2439,1.8757,1.1329;-.1348,-.4719,-2.3255;-.4057,-.6339,-3.2342;-.8084,.1457,-1.9399;-.0274,1.0218,2.5687;-.8619,1.3842,2.8772;-.2529,.1144,2.2689; 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 606.3903699016 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 2.985e-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:.5806,-2.3216,-.4025;1.4772,-1.9735,-.2066;.2699,-1.7599,-1.1405;-2.3068,-.6964,1.1095;-.2826,-1.7891,.8703;3.6502,-1.5604,-.4945;-1.7939,1.2674,-1.168;-1.1033,1.7398,-.664;2.1209,.9789,-1.4109;1.6064,1.529,-.7891;-2.2893,.7609,-.49;1.4302,.4808,-1.8845;-.8075,-1.4194,1.6362;-.8916,-2.1343,2.2743;-3.0886,-.205,.7781;-3.6024,-.8627,.3005;3.0151,-1.1132,.0727;2.7504,-.3142,-.4404;.3545,2.3287,.26;.4053,3.2696,.4551;.2439,1.8757,1.1329;-.1348,-.4719,-2.3255;-.4057,-.6339,-3.2342;-.8084,.1457,-1.9399;-.0274,1.0218,2.5687;-.8619,1.3842,2.8772;-.2529,.1144,2.2689; 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 1954 GEPOL Volume 1040.9967 GEPOL Surface-area 829.4161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59299155 606.39036990 -1292.98336145 -2155.47663596 862.49327451 -0.06964645 -1368.89087676 682.29788520 2.00629506 45.000000701983 45.000000701983 90.000001403967 -45.105406440912 -4.024996071804 -49.130402512715 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 -530.2952 -530.2696 -530.1778 -530.1551 -530.0141 -529.9602 -529.8409 -529.8398 -529.7720 -30.5624 -30.3028 -30.2764 -30.1071 -29.9703 -29.8040 -29.6784 -29.4930 -29.3623 -16.1458 -16.0802 -16.0719 -16.0210 -15.8320 -15.7761 -15.7347 -15.6202 -15.5887 -13.4815 -13.1191 -12.8538 -12.6228 -12.2510 -12.0107 -11.8569 -11.7359 -11.2270 -10.2076 -10.1383 -10.0931 -10.0122 -9.9276 -9.8781 -9.8270 -9.7817 -9.7378 2.8911 4.0279 4.3203 4.6012 5.0446 5.3276 6.5049 6.6964 6.7795 7.9694 8.4811 8.8147 9.0271 9.3112 9.6199 9.7409 10.0486 10.3291 22.0341 22.5126 22.7479 23.0379 23.5549 23.7093 24.0840 24.2234 24.6962 25.0506 25.3014 25.5404 25.7169 26.0431 26.7082 26.7842 27.1371 27.3176 27.6150 28.0011 28.2892 28.5493 29.0241 29.4978 30.1132 30.5952 30.7471 31.1733 31.5112 31.8122 32.3390 32.4389 32.8527 33.0990 33.3095 33.5299 33.9371 34.0738 34.6877 34.9730 36.0629 38.0652 38.1477 39.5060 40.2888 46.3638 47.7314 48.0307 48.1370 48.2345 48.3201 48.3595 48.4148 48.4669 48.5626 48.6363 48.6580 48.6768 48.7126 48.7488 48.8225 48.9205 48.9478 49.0488 49.1240 49.2233 49.2443 49.3795 49.5164 50.4601 50.8644 51.6874 51.9850 53.1439 53.4032 53.6619 53.8402 54.5990 54.8147 55.0552 55.9816 67.9183 68.5757 68.9108 69.4233 69.7079 69.8142 70.1361 70.6452 70.8929 74.1378 74.5372 74.7004 74.9793 75.1231 75.3460 75.7227 75.8519 76.9351 686.8932 689.1774 690.8843 692.5615 694.0958 695.2574 695.6625 696.4850 696.7334 -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 -0.947700 0.450408 0.456901 0.464291 0.475091 0.455796 -0.949989 0.453027 -0.940773 0.455401 0.450150 0.449457 -0.905367 0.469327 -0.916329 0.457437 -0.918581 0.455776 -0.899489 0.467913 0.470798 -0.904952 0.466356 0.465938 -0.911498 0.460864 0.469747 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 8.9477 0.5496 0.5431 0.5357 0.5249 0.5442 8.9500 0.5470 8.9408 0.5446 0.5498 0.5505 8.9054 0.5307 8.9163 0.5426 8.9186 0.5442 8.8995 0.5321 0.5292 8.9050 0.5336 0.5341 8.9115 0.5391 0.5303 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 -0.9477 0.4504 0.4569 0.4643 0.4751 0.4558 -0.9500 0.4530 -0.9408 0.4554 0.4502 0.4495 -0.9054 0.4693 -0.9163 0.4574 -0.9186 0.4558 -0.8995 0.4679 0.4708 -0.9050 0.4664 0.4659 -0.9115 0.4609 0.4697 1.6010 0.8252 0.8149 0.8078 0.8020 0.7763 1.5923 0.8174 1.6028 0.8148 0.8256 0.8196 1.6841 0.7643 1.6232 0.7751 1.6186 0.8209 1.6862 0.7658 0.8037 1.6739 0.7677 0.8104 1.6377 0.7718 0.8024 1.6010 0.8252 0.8149 0.8078 0.8020 0.7763 1.5923 0.8174 1.6028 0.8148 0.8256 0.8196 1.6841 0.7643 1.6232 0.7751 1.6186 0.8209 1.6862 0.7658 0.8037 1.6739 0.7677 0.8104 1.6377 0.7718 0.8024 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6707 0.6830 0.1985 0.1546 0.1307 0.1383 0.6653 0.6011 0.7780 0.6876 0.6736 0.1843 0.1293 0.6914 0.7012 0.1648 0.1250 0.1527 0.1172 0.7621 0.1389 0.7764 0.6551 0.7640 0.6292 0.1716 0.7651 0.6227 0.7722 0.6627 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010316413 -686.523382933930 -1.17276 -0.12186 -1.29463 -0.46258 0.02322 -0.43936 -0.01052 0.25132 0.24079 1.38819 3.52850 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:.5756,-2.3144,-.395;1.4728,-1.9671,-.2005;.2647,-1.7551,-1.1349;-2.3087,-.6994,1.1018;-.2878,-1.782,.8769;3.6431,-1.5609,-.4988;-1.789,1.2682,-1.1695;-1.0979,1.7374,-.6624;2.1195,.9819,-1.4146;1.6057,1.5309,-.7916;-2.287,.7601,-.4951;1.4293,.4827,-1.8876;-.8138,-1.4129,1.642;-.899,-2.127,2.2805;-3.0911,-.2131,.764;-3.5956,-.8728,.2807;3.0122,-1.1103,.0699;2.7477,-.3115,-.4435;.351,2.3246,.2616;.3954,3.2658,.4552;.2456,1.8712,1.1348;-.1341,-.4733,-2.3254;-.4057,-.6383,-3.2334;-.8072,.1464,-1.9414;-.0119,1.0172,2.5705;-.8395,1.3831,2.8942;-.2466,.1099,2.2754; 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 606.6998241754 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 2.980e-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 0.011 sec Total time needed 0.020 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:.5756,-2.3144,-.395;1.4728,-1.9671,-.2005;.2647,-1.7551,-1.1349;-2.3087,-.6994,1.1018;-.2878,-1.782,.8769;3.6431,-1.5609,-.4988;-1.789,1.2682,-1.1695;-1.0979,1.7374,-.6624;2.1195,.9819,-1.4146;1.6057,1.5309,-.7916;-2.287,.7601,-.4951;1.4293,.4827,-1.8876;-.8138,-1.4129,1.642;-.899,-2.127,2.2805;-3.0911,-.2131,.764;-3.5956,-.8728,.2807;3.0122,-1.1103,.0699;2.7477,-.3115,-.4435;.351,2.3246,.2616;.3954,3.2658,.4552;.2456,1.8712,1.1348;-.1341,-.4733,-2.3254;-.4057,-.6383,-3.2334;-.8072,.1464,-1.9414;-.0119,1.0172,2.5705;-.8395,1.3831,2.8942;-.2466,.1099,2.2754; 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 1951 GEPOL Volume 1040.4599 GEPOL Surface-area 828.4994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59311515 606.69982418 -1293.29293932 -2156.09652990 862.80359058 -0.06971738 -1368.89168823 682.29857308 2.00629423 45.000003605681 45.000003605681 90.000007211363 -45.105894262483 -4.025254570095 -49.131148832578 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 -530.2974 -530.2663 -530.1764 -530.1410 -530.0041 -529.9590 -529.8420 -529.8351 -529.7632 -30.5644 -30.3061 -30.2739 -30.1061 -29.9673 -29.7974 -29.6793 -29.4890 -29.3583 -16.1542 -16.0855 -16.0743 -16.0139 -15.8323 -15.7793 -15.7367 -15.6227 -15.5924 -13.4813 -13.1198 -12.8536 -12.6195 -12.2499 -12.0099 -11.8525 -11.7330 -11.2221 -10.2060 -10.1362 -10.0910 -10.0065 -9.9239 -9.8770 -9.8258 -9.7789 -9.7348 2.8986 4.0368 4.3254 4.6025 5.0467 5.3321 6.5066 6.7097 6.7862 7.9806 8.5014 8.8244 9.0330 9.3282 9.6301 9.7585 10.0609 10.3424 22.0234 22.5087 22.7512 23.0443 23.5461 23.7128 24.0875 24.2216 24.7085 25.0495 25.2946 25.5421 25.7146 26.0449 26.7061 26.7851 27.1392 27.3206 27.6138 27.9564 28.3003 28.5447 29.0213 29.5071 30.1278 30.6268 30.7692 31.1918 31.5274 31.8300 32.3203 32.4713 32.8420 33.1021 33.3111 33.5247 33.9425 34.0738 34.7052 34.9892 36.0683 38.0762 38.1710 39.5231 40.2949 46.3844 47.7467 48.0352 48.1453 48.2336 48.3222 48.3627 48.4123 48.4625 48.5632 48.6297 48.6583 48.6849 48.7240 48.7490 48.8253 48.9198 48.9493 49.0497 49.1271 49.2253 49.2459 49.3822 49.5172 50.4613 50.8640 51.6843 51.9904 53.1340 53.3878 53.6517 53.8205 54.5866 54.8059 55.0427 55.9847 67.9360 68.6036 68.9283 69.4345 69.7288 69.8246 70.1454 70.6710 70.9611 74.1733 74.5834 74.7117 74.9943 75.1427 75.3885 75.7891 75.8799 76.9497 686.9017 689.2012 690.8962 692.5890 694.1314 695.2766 695.6872 696.5220 696.7485 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 -0.948093 0.450472 0.456907 0.464306 0.475377 0.455859 -0.950545 0.453338 -0.940649 0.455447 0.450046 0.449500 -0.905009 0.469551 -0.916570 0.457343 -0.918477 0.455740 -0.899550 0.467961 0.470919 -0.905108 0.466316 0.465994 -0.911638 0.460767 0.469793 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 8.9481 0.5495 0.5431 0.5357 0.5246 0.5441 8.9505 0.5467 8.9406 0.5446 0.5500 0.5505 8.9050 0.5304 8.9166 0.5427 8.9185 0.5443 8.8995 0.5320 0.5291 8.9051 0.5337 0.5340 8.9116 0.5392 0.5302 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 -0.9481 0.4505 0.4569 0.4643 0.4754 0.4559 -0.9505 0.4533 -0.9406 0.4554 0.4500 0.4495 -0.9050 0.4696 -0.9166 0.4573 -0.9185 0.4557 -0.8995 0.4680 0.4709 -0.9051 0.4663 0.4660 -0.9116 0.4608 0.4698 1.6005 0.8251 0.8150 0.8078 0.8017 0.7763 1.5918 0.8173 1.6030 0.8147 0.8257 0.8196 1.6851 0.7641 1.6229 0.7752 1.6188 0.8210 1.6864 0.7657 0.8037 1.6739 0.7678 0.8103 1.6377 0.7719 0.8024 1.6005 0.8251 0.8150 0.8078 0.8017 0.7763 1.5918 0.8173 1.6030 0.8147 0.8257 0.8196 1.6851 0.7641 1.6229 0.7752 1.6188 0.8210 1.6864 0.7657 0.8037 1.6739 0.7678 0.8103 1.6377 0.7719 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6704 0.6827 0.1986 0.1549 0.1311 0.1390 0.6649 0.6006 0.7780 0.6863 0.6736 0.1849 0.1304 0.6916 0.7010 0.1649 0.1246 0.1529 0.1173 0.7619 0.1399 0.7765 0.6551 0.7639 0.6285 0.1723 0.7651 0.6219 0.7723 0.6618 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010324365 -686.523413419782 -1.17159 -0.11838 -1.28996 -0.46828 0.02065 -0.44763 0.00250 0.25467 0.25717 1.38943 3.53165 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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7912,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4447;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; 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 606.5537651477 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 2.991e-02 Time for diagonalization 0.010 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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7912,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4447;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; 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 1952 GEPOL Volume 1040.6790 GEPOL Surface-area 828.6919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59310167 606.55376515 -1293.14686681 -2155.81122594 862.66435913 -0.06981913 -1368.88509287 682.29199120 2.00630391 45.000006003801 45.000006003801 90.000012007601 -45.105051370906 -4.025114153419 -49.130165524326 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 -530.3070 -530.2654 -530.1778 -530.1410 -530.0054 -529.9591 -529.8435 -529.8289 -529.7631 -30.5626 -30.3056 -30.2721 -30.1030 -29.9647 -29.7921 -29.6800 -29.4855 -29.3574 -16.1554 -16.0860 -16.0732 -16.0076 -15.8285 -15.7778 -15.7337 -15.6208 -15.5932 -13.4774 -13.1175 -12.8531 -12.6185 -12.2483 -12.0066 -11.8519 -11.7332 -11.2228 -10.2079 -10.1368 -10.0913 -10.0036 -9.9220 -9.8762 -9.8243 -9.7784 -9.7342 2.8960 4.0346 4.3222 4.6000 5.0404 5.3231 6.5051 6.7029 6.7807 7.9782 8.4964 8.8237 9.0293 9.3219 9.6245 9.7534 10.0601 10.3329 22.0227 22.5129 22.7564 23.0459 23.5484 23.7111 24.0913 24.2197 24.7123 25.0476 25.2929 25.5434 25.7139 26.0443 26.7071 26.7784 27.1403 27.3201 27.6095 27.9458 28.2936 28.5447 29.0156 29.5088 30.1255 30.6205 30.7764 31.1862 31.5143 31.8279 32.3113 32.4595 32.8315 33.0909 33.3032 33.5240 33.9254 34.0685 34.6979 34.9902 36.0703 38.0816 38.1595 39.5181 40.2977 46.3879 47.7484 48.0369 48.1491 48.2331 48.3231 48.3649 48.4117 48.4606 48.5621 48.6287 48.6572 48.6889 48.7310 48.7497 48.8263 48.9193 48.9519 49.0507 49.1264 49.2247 49.2454 49.3818 49.5181 50.4601 50.8619 51.6818 51.9852 53.1430 53.3830 53.6465 53.8222 54.5775 54.8058 55.0428 55.9757 67.9114 68.5828 68.9046 69.4188 69.7036 69.8033 70.1252 70.6677 70.9337 74.1848 74.5843 74.7051 74.9822 75.1426 75.3707 75.7755 75.8740 76.8859 686.8991 689.1859 690.8933 692.5753 694.1327 695.2718 695.6857 696.5036 696.7345 -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 -0.948258 0.450369 0.456736 0.464427 0.475292 0.455913 -0.950572 0.453163 -0.940445 0.455407 0.450193 0.449488 -0.904579 0.469871 -0.916520 0.457441 -0.918446 0.455680 -0.899496 0.467924 0.470716 -0.905076 0.466294 0.465891 -0.911926 0.460724 0.469789 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 8.9483 0.5496 0.5433 0.5356 0.5247 0.5441 8.9506 0.5468 8.9404 0.5446 0.5498 0.5505 8.9046 0.5301 8.9165 0.5426 8.9184 0.5443 8.8995 0.5321 0.5293 8.9051 0.5337 0.5341 8.9119 0.5393 0.5302 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 -0.9483 0.4504 0.4567 0.4644 0.4753 0.4559 -0.9506 0.4532 -0.9404 0.4554 0.4502 0.4495 -0.9046 0.4699 -0.9165 0.4574 -0.9184 0.4557 -0.8995 0.4679 0.4707 -0.9051 0.4663 0.4659 -0.9119 0.4607 0.4698 1.6002 0.8252 0.8152 0.8077 0.8019 0.7762 1.5917 0.8173 1.6032 0.8147 0.8256 0.8196 1.6859 0.7638 1.6231 0.7751 1.6188 0.8211 1.6862 0.7658 0.8040 1.6739 0.7678 0.8105 1.6373 0.7720 0.8024 1.6002 0.8252 0.8152 0.8077 0.8019 0.7762 1.5917 0.8173 1.6032 0.8147 0.8256 0.8196 1.6859 0.7638 1.6231 0.7751 1.6188 0.8211 1.6862 0.7658 0.8040 1.6739 0.7678 0.8105 1.6373 0.7720 0.8024 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6706 0.6829 0.1980 0.1548 0.1311 0.1391 0.6647 0.6014 0.7779 0.6868 0.6731 0.1849 0.1300 0.6918 0.7013 0.1649 0.1244 0.1533 0.1171 0.7616 0.1402 0.7764 0.6552 0.7639 0.6290 0.1721 0.7652 0.6221 0.7725 0.6615 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 23 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 12 26 14 15 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010318415 -686.523432516014 -1.17221 -0.12029 -1.29250 -0.46886 0.01871 -0.45016 0.00642 0.25692 0.26334 1.39375 3.54264 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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7912,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4447;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; 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 606.5537651477 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 2.991e-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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7912,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4447;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; 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 1952 GEPOL Volume 1040.6790 GEPOL Surface-area 828.6919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59311772 606.55376515 -1293.14688287 -2155.81192629 862.66504342 -0.06981874 -1368.88613364 682.29301592 2.00630243 45.000006003642 45.000006003642 90.000012007285 -45.105080156289 -4.025114927221 -49.130195083510 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 -530.3068 -530.2652 -530.1766 -530.1452 -530.0080 -529.9596 -529.8433 -529.8304 -529.7651 -30.5631 -30.3057 -30.2723 -30.1037 -29.9653 -29.7930 -29.6802 -29.4862 -29.3576 -16.1557 -16.0860 -16.0729 -16.0086 -15.8297 -15.7780 -15.7340 -15.6210 -15.5933 -13.4776 -13.1181 -12.8535 -12.6188 -12.2487 -12.0070 -11.8522 -11.7338 -11.2232 -10.2084 -10.1370 -10.0909 -10.0047 -9.9230 -9.8764 -9.8246 -9.7788 -9.7346 2.8958 4.0343 4.3220 4.5999 5.0398 5.3222 6.5052 6.7026 6.7805 7.9780 8.4961 8.8235 9.0293 9.3218 9.6245 9.7532 10.0599 10.3328 22.0226 22.5129 22.7563 23.0454 23.5480 23.7110 24.0911 24.2194 24.7119 25.0471 25.2925 25.5432 25.7137 26.0438 26.7070 26.7779 27.1401 27.3198 27.6092 27.9451 28.2931 28.5446 29.0152 29.5088 30.1256 30.6204 30.7762 31.1855 31.5142 31.8277 32.3102 32.4591 32.8313 33.0906 33.3030 33.5236 33.9250 34.0681 34.6978 34.9897 36.0698 38.0816 38.1591 39.5180 40.2974 46.3875 47.7479 48.0363 48.1487 48.2328 48.3230 48.3644 48.4112 48.4605 48.5616 48.6286 48.6573 48.6886 48.7299 48.7495 48.8257 48.9190 48.9516 49.0504 49.1261 49.2245 49.2449 49.3812 49.5179 50.4595 50.8616 51.6815 51.9850 53.1427 53.3826 53.6464 53.8219 54.5772 54.8057 55.0428 55.9753 67.9108 68.5822 68.9039 69.4186 69.7031 69.8031 70.1249 70.6677 70.9333 74.1844 74.5837 74.7047 74.9822 75.1424 75.3703 75.7754 75.8740 76.8854 686.8985 689.1846 690.8920 692.5755 694.1317 695.2707 695.6848 696.5027 696.7338 -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 -0.948276 0.450372 0.456736 0.464460 0.475285 0.455915 -0.950593 0.453150 -0.940436 0.455406 0.450220 0.449483 -0.904565 0.469883 -0.916549 0.457444 -0.918451 0.455680 -0.899480 0.467917 0.470718 -0.905054 0.466288 0.465882 -0.911970 0.460713 0.469823 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 8.9483 0.5496 0.5433 0.5355 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