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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7134,-.3099,-3.3635;1.8896,.6085,-3.5706;.7587,-.3311,-3.1375;1.752,.3601,-.0705;3.5183,-.1542,-.8601;-.4176,-1.5373,4.6823;-2.5793,1.3209,1.117;-2.7823,1.9554,1.8119;1.1327,.9711,.4996;.5402,.3775,1.0874;-3.428,.9347,.8741;.453,1.4397,-.1261;2.6275,-.5137,-.8692;2.3299,-.4541,-1.8128;-.4732,-2.1516,-.4326;.469,-2.3137,-.5315;-.2871,-.6166,4.4419;.6316,-.434,4.6531;-.5594,-.4362,1.776;-1.35,.1268,1.6344;-.4494,-.5244,2.7551;-.8332,-.3253,-2.3789;-.7551,-1.0133,-1.6719;-1.6137,-.5566,-2.8926;-.7086,1.9576,-.9297;-1.4372,1.883,-.2854;-.8423,1.1923,-1.5356;-.5423,-1.6538,.4028; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.9794742758 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 2.458e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.064 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7134,-.3099,-3.3635;1.8896,.6085,-3.5706;.7587,-.3311,-3.1375;1.752,.3601,-.0705;3.5183,-.1542,-.8601;-.4176,-1.5373,4.6823;-2.5793,1.3209,1.117;-2.7823,1.9554,1.8119;1.1327,.9711,.4996;.5402,.3775,1.0874;-3.428,.9347,.8741;.453,1.4397,-.1261;2.6275,-.5137,-.8692;2.3299,-.4541,-1.8128;-.4732,-2.1516,-.4326;.469,-2.3137,-.5315;-.2871,-.6166,4.4419;.6316,-.434,4.6531;-.5594,-.4362,1.776;-1.35,.1268,1.6344;-.4494,-.5244,2.7551;-.8332,-.3253,-2.3789;-.7551,-1.0133,-1.6719;-1.6137,-.5566,-2.8926;-.7086,1.9576,-.9297;-1.4372,1.883,-.2854;-.8423,1.1923,-1.5356;-.5423,-1.6538,.4028; 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 2005 GEPOL Volume 1050.5994 GEPOL Surface-area 848.5209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04250487 609.97947428 -1297.02197915 -2148.15492567 851.13294652 -0.14337624 -1369.69117656 682.64867169 2.00643645 45.000057059178 45.000057059178 90.000114118357 -45.138760943782 -4.027373962640 -49.166134906422 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4124 -530.9137 -530.6443 -530.5739 -530.5228 -530.4857 -530.3686 -530.3223 -530.2582 -31.9035 -30.8949 -30.7317 -30.6991 -30.5962 -30.3685 -30.1109 -30.0017 -29.9144 -17.2810 -16.8821 -16.4835 -16.4698 -16.4303 -16.3110 -16.2981 -16.1563 -15.9858 -15.9622 -13.8642 -13.4825 -13.2119 -12.8848 -12.6273 -12.3266 -12.3139 -11.9931 -11.6541 -10.7072 -10.6686 -10.4673 -10.3818 -10.3449 -10.2799 -10.2153 -10.1520 2.6919 3.5149 3.8516 4.5162 4.7378 5.4557 5.7121 6.1047 6.2120 6.4969 7.4506 7.9587 8.3773 8.9628 9.1878 9.2999 9.5707 9.8847 10.4198 20.6322 21.3722 21.6461 22.2238 22.9412 23.2248 23.6327 23.6703 24.0702 24.4482 24.7855 25.1784 25.3820 25.5373 25.9486 26.3029 26.3732 26.8518 27.0784 27.3873 28.0224 28.1620 28.3920 28.9360 29.1836 29.8297 30.2166 31.0598 31.2766 31.4009 31.4920 31.7199 31.8171 32.0436 32.5126 33.0941 33.3273 33.8862 34.8450 35.0210 35.7051 36.7673 37.1419 37.6334 38.3975 39.2093 46.4040 46.4804 46.8420 47.4545 47.6023 47.8672 47.8792 47.9563 48.0190 48.0442 48.1195 48.1649 48.2203 48.2370 48.2715 48.3796 48.4877 48.6062 48.6166 48.6491 48.8078 48.8879 49.0961 49.3742 49.7770 50.2227 51.0155 51.8018 52.7077 53.1582 53.2960 53.4612 54.1158 54.5254 54.8569 65.0322 65.1347 67.6398 68.1033 69.1386 69.5480 69.7833 70.9864 72.2092 72.5326 72.9346 73.7000 74.0203 74.3411 75.1488 75.4855 75.8286 78.0093 78.6119 686.6199 688.1484 689.4273 690.5738 693.0840 695.3670 695.7759 696.0405 698.4617 1.0000000 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 27 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 H -0.906193 0.463651 0.468848 0.507962 0.475652 0.475709 -0.848592 0.484039 -0.906977 0.504038 0.484232 0.497153 -0.905638 0.475107 -0.902500 0.461614 -0.865452 0.475532 -0.932490 0.476751 0.481139 -0.894456 0.474882 0.475007 -0.926359 0.466385 0.471166 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 27 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 H 8.9062 0.5363 0.5312 0.4920 0.5243 0.5243 8.8486 0.5160 8.9070 0.4960 0.5158 0.5028 8.9056 0.5249 8.9025 0.5384 8.8655 0.5245 8.9325 0.5232 0.5189 8.8945 0.5251 0.5250 8.9264 0.5336 0.5288 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 1.0000 -0.9062 0.4637 0.4688 0.5080 0.4757 0.4757 -0.8486 0.4840 -0.9070 0.5040 0.4842 0.4972 -0.9056 0.4751 -0.9025 0.4616 -0.8655 0.4755 -0.9325 0.4768 0.4811 -0.8945 0.4749 0.4750 -0.9264 0.4664 0.4712 0.4698 1.6477 0.7694 0.8017 0.7683 0.7589 0.7581 1.7510 0.7500 1.6760 0.7728 0.7499 0.7805 1.6640 0.8020 1.6504 0.7753 1.6950 0.7583 1.6720 0.7913 0.7964 1.7031 0.7990 0.7598 1.6460 0.8003 0.8012 0.7983 1.6477 0.7694 0.8017 0.7683 0.7589 0.7581 1.7510 0.7500 1.6760 0.7728 0.7499 0.7805 1.6640 0.8020 1.6504 0.7753 1.6950 0.7583 1.6720 0.7913 0.7964 1.7031 0.7990 0.7598 1.6460 0.8003 0.8012 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7702 0.6664 0.1812 0.1354 0.5233 0.2418 0.7580 0.7591 0.7495 0.7494 0.1288 0.1046 0.5531 0.5350 0.2167 0.2471 0.6194 0.7661 0.1689 0.6837 0.7593 0.1644 0.6583 0.6291 0.1131 0.6263 0.7577 0.1427 0.6939 0.6567 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010665463 -686.974658514968 -1.11240 0.03442 -1.07799 0.10300 0.34439 0.44739 1.40700 0.61430 2.02130 2.33407 5.93273 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.712,-.3097,-3.3604;1.8885,.6094,-3.5844;.7568,-.3287,-3.1385;1.7476,.3639,-.0705;3.5206,-.1535,-.8524;-.412,-1.5424,4.6857;-2.5786,1.3238,1.1153;-2.7851,1.9585,1.8096;1.131,.973,.5033;.5386,.376,1.0882;-3.4253,.9353,.8702;.4513,1.4445,-.1201;2.6265,-.5122,-.8636;2.3311,-.4566,-1.8099;-.4748,-2.1516,-.4321;.4676,-2.3231,-.5288;-.2842,-.6203,4.4417;.6374,-.4392,4.6516;-.5606,-.4349,1.7777;-1.3505,.1291,1.6373;-.4502,-.5256,2.7562;-.8338,-.3272,-2.3808;-.7565,-1.0132,-1.6713;-1.6132,-.5604,-2.8957;-.7071,1.9572,-.9335;-1.4369,1.8864,-.2904;-.8425,1.1911,-1.5377;-.5408,-1.6474,.4004; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.8283424230 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 2.456e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.712,-.3097,-3.3604;1.8885,.6094,-3.5844;.7568,-.3287,-3.1385;1.7476,.3639,-.0705;3.5206,-.1535,-.8524;-.412,-1.5424,4.6857;-2.5786,1.3238,1.1153;-2.7851,1.9585,1.8096;1.131,.973,.5033;.5386,.376,1.0882;-3.4253,.9353,.8702;.4513,1.4445,-.1201;2.6265,-.5122,-.8636;2.3311,-.4566,-1.8099;-.4748,-2.1516,-.4321;.4676,-2.3231,-.5288;-.2842,-.6203,4.4417;.6374,-.4392,4.6516;-.5606,-.4349,1.7777;-1.3505,.1291,1.6373;-.4502,-.5256,2.7562;-.8338,-.3272,-2.3808;-.7565,-1.0132,-1.6713;-1.6132,-.5604,-2.8957;-.7071,1.9572,-.9335;-1.4369,1.8864,-.2904;-.8425,1.1911,-1.5377;-.5408,-1.6474,.4004; 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 2004 GEPOL Volume 1050.9432 GEPOL Surface-area 848.8528 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04269261 609.82834242 -1296.87103503 -2147.89783296 851.02679793 -0.14312041 -1369.66136917 682.61867656 2.00648095 45.000061700120 45.000061700120 90.000123400240 -45.134769356339 -4.027061855136 -49.161831211474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4128 -530.9112 -530.6501 -530.5727 -530.5197 -530.4866 -530.3692 -530.3269 -530.2621 -31.9052 -30.8892 -30.7151 -30.6821 -30.5725 -30.3605 -30.0901 -30.0003 -29.8975 -17.2785 -16.8846 -16.4808 -16.4598 -16.4299 -16.2822 -16.2686 -16.1468 -15.9629 -15.9581 -13.8624 -13.4763 -13.2084 -12.8789 -12.6276 -12.3217 -12.3066 -11.9887 -11.6500 -10.7030 -10.6669 -10.4616 -10.3816 -10.3416 -10.2778 -10.2120 -10.1415 2.6885 3.5097 3.8400 4.5078 4.7163 5.4228 5.7070 6.1046 6.1892 6.4873 7.4516 7.9479 8.3710 8.9494 9.1876 9.2980 9.5713 9.8875 10.4211 20.6380 21.3644 21.6466 22.2257 22.9509 23.1911 23.6310 23.6726 24.0670 24.4383 24.7717 25.1761 25.3700 25.5350 25.9473 26.3011 26.3634 26.8277 27.0857 27.3853 28.0072 28.1614 28.3925 28.9319 29.1777 29.8244 30.2043 31.0454 31.2634 31.3911 31.4869 31.7104 31.7994 32.0409 32.5086 33.0769 33.3239 33.8593 34.8075 35.0146 35.6909 36.7424 37.1247 37.6070 38.3941 39.2035 46.3977 46.4811 46.8363 47.4564 47.6049 47.8652 47.9009 47.9682 48.0335 48.0484 48.1222 48.1672 48.2260 48.2489 48.2836 48.3858 48.4904 48.6095 48.6241 48.6512 48.8099 48.8886 49.0902 49.3913 49.7687 50.2424 51.0356 51.8161 52.7200 53.1634 53.2952 53.4743 54.1085 54.5172 54.8513 65.0185 65.0853 67.6326 68.0230 69.1047 69.4861 69.7659 70.9757 72.2074 72.4378 72.9145 73.6459 73.9977 74.3174 75.1175 75.4374 75.8494 78.0162 78.6165 686.6108 688.1472 689.4241 690.5682 693.0689 695.3552 695.7731 696.0251 698.4619 1.0000000 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 27 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 H -0.906365 0.463823 0.468871 0.507675 0.475667 0.475664 -0.848625 0.484022 -0.906817 0.504187 0.484098 0.497162 -0.905777 0.475164 -0.902564 0.461691 -0.865215 0.475491 -0.932537 0.476755 0.481213 -0.894448 0.474859 0.474963 -0.926235 0.466329 0.471068 0.469880 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 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 H 8.9064 0.5362 0.5311 0.4923 0.5243 0.5243 8.8486 0.5160 8.9068 0.4958 0.5159 0.5028 8.9058 0.5248 8.9026 0.5383 8.8652 0.5245 8.9325 0.5232 0.5188 8.8944 0.5251 0.5250 8.9262 0.5337 0.5289 0.5301 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 1.0000 -0.9064 0.4638 0.4689 0.5077 0.4757 0.4757 -0.8486 0.4840 -0.9068 0.5042 0.4841 0.4972 -0.9058 0.4752 -0.9026 0.4617 -0.8652 0.4755 -0.9325 0.4768 0.4812 -0.8944 0.4749 0.4750 -0.9262 0.4663 0.4711 0.4699 1.6473 0.7695 0.8016 0.7687 0.7590 0.7581 1.7508 0.7500 1.6762 0.7726 0.7500 0.7806 1.6639 0.8018 1.6503 0.7752 1.6954 0.7583 1.6717 0.7913 0.7964 1.7031 0.7990 0.7598 1.6461 0.8003 0.8013 0.7982 1.6473 0.7695 0.8016 0.7687 0.7590 0.7581 1.7508 0.7500 1.6762 0.7726 0.7500 0.7806 1.6639 0.8018 1.6503 0.7752 1.6954 0.7583 1.6717 0.7913 0.7964 1.7031 0.7990 0.7598 1.6461 0.8003 0.8013 0.7982 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7702 0.6661 0.1809 0.1354 0.5235 0.2419 0.7580 0.7592 0.7496 0.7495 0.1288 0.1043 0.5528 0.5355 0.2167 0.2468 0.6194 0.7662 0.1689 0.6834 0.7594 0.1647 0.6583 0.6288 0.1130 0.6263 0.7577 0.1427 0.6942 0.6569 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010657069 -686.974852192059 -1.10668 0.03380 -1.07287 0.09854 0.34422 0.44276 1.38894 0.61574 2.00468 2.31642 5.88788 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7117,-.3102,-3.3596;1.886,.6093,-3.5895;.7567,-.3304,-3.137;1.7501,.3684,-.0629;3.5195,-.1575,-.8444;-.4051,-1.5478,4.6871;-2.5783,1.3265,1.1137;-2.7873,1.9622,1.8066;1.1279,.9768,.5049;.5354,.3792,1.0898;-3.424,.9372,.8665;.4502,1.4407,-.1258;2.6228,-.5118,-.8599;2.33,-.45,-1.8075;-.4763,-2.1512,-.4309;.4659,-2.3271,-.5265;-.2797,-.625,4.4413;.6432,-.4455,4.6505;-.5611,-.4336,1.7785;-1.3514,.1301,1.6392;-.4495,-.5264,2.7566;-.8348,-.3284,-2.3814;-.7559,-1.0159,-1.6733;-1.6129,-.5627,-2.8978;-.7071,1.9594,-.9369;-1.4374,1.8879,-.2947;-.8408,1.1928,-1.5406;-.5411,-1.6451,.4008; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.7469880897 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 2.460e-02 Time for diagonalization 0.013 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 0.026 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7117,-.3102,-3.3596;1.886,.6093,-3.5895;.7567,-.3304,-3.137;1.7501,.3684,-.0629;3.5195,-.1575,-.8444;-.4051,-1.5478,4.6871;-2.5783,1.3265,1.1137;-2.7873,1.9622,1.8066;1.1279,.9768,.5049;.5354,.3792,1.0898;-3.424,.9372,.8665;.4502,1.4407,-.1258;2.6228,-.5118,-.8599;2.33,-.45,-1.8075;-.4763,-2.1512,-.4309;.4659,-2.3271,-.5265;-.2797,-.625,4.4413;.6432,-.4455,4.6505;-.5611,-.4336,1.7785;-1.3514,.1301,1.6392;-.4495,-.5264,2.7566;-.8348,-.3284,-2.3814;-.7559,-1.0159,-1.6733;-1.6129,-.5627,-2.8978;-.7071,1.9594,-.9369;-1.4374,1.8879,-.2947;-.8408,1.1928,-1.5406;-.5411,-1.6451,.4008; 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 2005 GEPOL Volume 1050.9934 GEPOL Surface-area 848.8631 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04269904 609.74698809 -1296.78968713 -2147.75528496 850.96559783 -0.14306815 -1369.65632317 682.61362413 2.00648841 45.000044704952 45.000044704952 90.000089409905 -45.133790944092 -4.026938331681 -49.160729275773 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4131 -530.9101 -530.6612 -530.5804 -530.5196 -530.4905 -530.3706 -530.3305 -530.2701 -31.9071 -30.8872 -30.7136 -30.6786 -30.5669 -30.3611 -30.0874 -30.0024 -29.8946 -17.2748 -16.8882 -16.4802 -16.4588 -16.4310 -16.2772 -16.2489 -16.1476 -15.9599 -15.9554 -13.8624 -13.4768 -13.2103 -12.8788 -12.6320 -12.3233 -12.3040 -11.9888 -11.6488 -10.7018 -10.6663 -10.4642 -10.3836 -10.3410 -10.2817 -10.2123 -10.1447 2.6867 3.5072 3.8338 4.5032 4.7076 5.4086 5.7054 6.1051 6.1771 6.4827 7.4492 7.9438 8.3680 8.9408 9.1821 9.2939 9.5744 9.8893 10.4156 20.6259 21.3736 21.6498 22.2338 22.9625 23.1637 23.6316 23.6693 24.0642 24.4382 24.7600 25.1722 25.3706 25.5329 25.9421 26.3102 26.3588 26.8264 27.0825 27.3904 28.0077 28.1617 28.3876 28.9377 29.1716 29.8180 30.2012 31.0336 31.2591 31.3822 31.4820 31.7040 31.8001 32.0329 32.5063 33.0657 33.3079 33.8368 34.8017 35.0098 35.6704 36.7420 37.1098 37.6151 38.4017 39.1949 46.3922 46.4783 46.8320 47.4537 47.6016 47.8687 47.9070 47.9699 48.0303 48.0494 48.1213 48.1689 48.2280 48.2535 48.2888 48.3871 48.4898 48.6085 48.6252 48.6577 48.8034 48.8815 49.0907 49.3891 49.7660 50.2307 51.0383 51.8183 52.7114 53.1653 53.2972 53.4651 54.1146 54.5178 54.8453 65.0073 65.0703 67.6321 68.0107 69.0845 69.4774 69.7636 70.9629 72.2063 72.3923 72.8966 73.6258 73.9935 74.3038 75.0878 75.4226 75.8480 78.0443 78.6231 686.6036 688.1416 689.4143 690.5656 693.0558 695.3696 695.7698 696.0121 698.4703 1.0000000 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 27 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 H -0.906444 0.463813 0.468953 0.507634 0.475674 0.475655 -0.848667 0.483982 -0.906761 0.504268 0.484030 0.497069 -0.905960 0.475070 -0.902690 0.461685 -0.865221 0.475470 -0.932293 0.476797 0.481402 -0.894583 0.474906 0.474948 -0.926009 0.466223 0.471139 0.469911 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 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 H 8.9064 0.5362 0.5310 0.4924 0.5243 0.5243 8.8487 0.5160 8.9068 0.4957 0.5160 0.5029 8.9060 0.5249 8.9027 0.5383 8.8652 0.5245 8.9323 0.5232 0.5186 8.8946 0.5251 0.5251 8.9260 0.5338 0.5289 0.5301 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 1.0000 -0.9064 0.4638 0.4690 0.5076 0.4757 0.4757 -0.8487 0.4840 -0.9068 0.5043 0.4840 0.4971 -0.9060 0.4751 -0.9027 0.4617 -0.8652 0.4755 -0.9323 0.4768 0.4814 -0.8946 0.4749 0.4749 -0.9260 0.4662 0.4711 0.4699 1.6471 0.7695 0.8015 0.7688 0.7589 0.7581 1.7507 0.7501 1.6762 0.7724 0.7501 0.7807 1.6637 0.8018 1.6501 0.7753 1.6955 0.7583 1.6721 0.7913 0.7962 1.7029 0.7989 0.7598 1.6463 0.8004 0.8012 0.7981 1.6471 0.7695 0.8015 0.7688 0.7589 0.7581 1.7507 0.7501 1.6762 0.7724 0.7501 0.7807 1.6637 0.8018 1.6501 0.7753 1.6955 0.7583 1.6721 0.7913 0.7962 1.7029 0.7989 0.7598 1.6463 0.8004 0.8012 0.7981 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7702 0.6659 0.1808 0.1356 0.5240 0.2417 0.7579 0.7593 0.7496 0.7496 0.1287 0.1042 0.5523 0.5355 0.2170 0.2468 0.6193 0.7662 0.1689 0.6833 0.7594 0.1646 0.6584 0.6287 0.1131 0.6263 0.7577 0.1424 0.6945 0.6571 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010651953 -686.974875008910 -1.09305 0.03143 -1.06162 0.08672 0.34453 0.43125 1.38324 0.61871 2.00194 2.30668 5.86312 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7125,-.3107,-3.3575;1.8851,.6077,-3.5935;.7573,-.3313,-3.1353;1.7431,.3691,-.0619;3.5167,-.1559,-.8371;-.3958,-1.5551,4.6879;-2.5778,1.3304,1.1106;-2.7901,1.9667,1.8019;1.1257,.9802,.5077;.5321,.3847,1.0943;-3.4219,.9393,.8613;.449,1.446,-.1223;2.6201,-.5107,-.8559;2.3295,-.4485,-1.8046;-.4786,-2.1505,-.4292;.4628,-2.3318,-.5239;-.273,-.632,4.4408;.6509,-.4542,4.6481;-.5617,-.4316,1.7794;-1.3522,.1321,1.6418;-.4491,-.5279,2.7572;-.8351,-.3312,-2.3828;-.7563,-1.018,-1.674;-1.6121,-.5668,-2.9004;-.7057,1.9603,-.942;-1.4373,1.8915,-.3012;-.8395,1.1925,-1.5441;-.5412,-1.6425,.4016; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.6699615484 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 2.458e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.251 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7125,-.3107,-3.3575;1.8851,.6077,-3.5935;.7573,-.3313,-3.1353;1.7431,.3691,-.0619;3.5167,-.1559,-.8371;-.3958,-1.5551,4.6879;-2.5778,1.3304,1.1106;-2.7901,1.9667,1.8019;1.1257,.9802,.5077;.5321,.3847,1.0943;-3.4219,.9393,.8613;.449,1.446,-.1223;2.6201,-.5107,-.8559;2.3295,-.4485,-1.8046;-.4786,-2.1505,-.4292;.4628,-2.3318,-.5239;-.273,-.632,4.4408;.6509,-.4542,4.6481;-.5617,-.4316,1.7794;-1.3522,.1321,1.6418;-.4491,-.5279,2.7572;-.8351,-.3312,-2.3828;-.7563,-1.018,-1.674;-1.6121,-.5668,-2.9004;-.7057,1.9603,-.942;-1.4373,1.8915,-.3012;-.8395,1.1925,-1.5441;-.5412,-1.6425,.4016; 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 2004 GEPOL Volume 1051.1753 GEPOL Surface-area 849.0657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04268597 609.66996155 -1296.71264751 -2147.61403853 850.90139102 -0.14292950 -1369.65403672 682.61135076 2.00649174 45.000050431975 45.000050431975 90.000100863950 -45.133389848724 -4.026859329963 -49.160249178686 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4151 -530.9072 -530.6649 -530.5792 -530.5181 -530.4970 -530.3715 -530.3306 -530.2706 -31.9091 -30.8847 -30.7139 -30.6766 -30.5628 -30.3621 -30.0869 -30.0042 -29.8932 -17.2725 -16.8905 -16.4792 -16.4598 -16.4337 -16.2756 -16.2334 -16.1454 -15.9619 -15.9529 -13.8619 -13.4752 -13.2106 -12.8786 -12.6376 -12.3236 -12.3054 -11.9888 -11.6471 -10.7021 -10.6649 -10.4660 -10.3866 -10.3404 -10.2806 -10.2124 -10.1442 2.6860 3.5073 3.8308 4.5030 4.7057 5.4034 5.7028 6.1061 6.1714 6.4748 7.4516 7.9418 8.3639 8.9341 9.1763 9.2909 9.5735 9.8877 10.4146 20.6300 21.3681 21.6608 22.2380 22.9667 23.1414 23.6349 23.6674 24.0633 24.4384 24.7559 25.1704 25.3559 25.5330 25.9510 26.3147 26.3582 26.8208 27.0931 27.3987 28.0053 28.1617 28.3875 28.9372 29.1609 29.8068 30.2008 31.0297 31.2470 31.3779 31.4800 31.7012 31.8007 32.0372 32.5080 33.0620 33.3073 33.8337 34.7759 35.0109 35.6682 36.7291 37.0921 37.6022 38.3937 39.1912 46.3908 46.4822 46.8265 47.4564 47.6006 47.8639 47.9120 47.9738 48.0339 48.0529 48.1213 48.1669 48.2302 48.2572 48.2939 48.3833 48.4895 48.6086 48.6240 48.6542 48.8002 48.8744 49.0886 49.3887 49.7572 50.2388 51.0356 51.8220 52.7192 53.1611 53.2927 53.4648 54.1102 54.5190 54.8298 65.0032 65.0667 67.6432 68.0139 69.0743 69.4667 69.7626 70.9401 72.2083 72.3691 72.8907 73.6238 73.9851 74.2886 75.0833 75.4157 75.8355 78.0331 78.6178 686.6027 688.1409 689.4087 690.5612 693.0417 695.3671 695.7582 696.0100 698.4631 1.0000000 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 27 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 H -0.906518 0.463747 0.468996 0.507552 0.475596 0.475576 -0.848717 0.483895 -0.906622 0.504328 0.483910 0.497058 -0.906084 0.475054 -0.902735 0.461688 -0.865068 0.475374 -0.931964 0.476829 0.481604 -0.894673 0.474957 0.474925 -0.925845 0.466142 0.471063 0.469931 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 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 H 8.9065 0.5363 0.5310 0.4924 0.5244 0.5244 8.8487 0.5161 8.9066 0.4957 0.5161 0.5029 8.9061 0.5249 8.9027 0.5383 8.8651 0.5246 8.9320 0.5232 0.5184 8.8947 0.5250 0.5251 8.9258 0.5339 0.5289 0.5301 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 1.0000 -0.9065 0.4637 0.4690 0.5076 0.4756 0.4756 -0.8487 0.4839 -0.9066 0.5043 0.4839 0.4971 -0.9061 0.4751 -0.9027 0.4617 -0.8651 0.4754 -0.9320 0.4768 0.4816 -0.8947 0.4750 0.4749 -0.9258 0.4661 0.4711 0.4699 1.6469 0.7696 0.8015 0.7689 0.7590 0.7581 1.7504 0.7502 1.6765 0.7723 0.7502 0.7808 1.6633 0.8017 1.6500 0.7752 1.6957 0.7583 1.6727 0.7912 0.7960 1.7027 0.7988 0.7599 1.6464 0.8004 0.8013 0.7981 1.6469 0.7696 0.8015 0.7689 0.7590 0.7581 1.7504 0.7502 1.6765 0.7723 0.7502 0.7808 1.6633 0.8017 1.6500 0.7752 1.6957 0.7583 1.6727 0.7912 0.7960 1.7027 0.7988 0.7599 1.6464 0.8004 0.8013 0.7981 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7703 0.6657 0.1807 0.1357 0.5243 0.2414 0.7580 0.7594 0.7497 0.7497 0.1285 0.1040 0.5517 0.5360 0.2176 0.2464 0.6194 0.7662 0.1689 0.6831 0.7596 0.1646 0.6586 0.6285 0.1132 0.6262 0.7577 0.1421 0.6947 0.6574 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010646394 -686.974901607761 -1.09589 0.02986 -1.06603 0.08251 0.34468 0.42719 1.37994 0.62235 2.00230 2.30827 5.86715 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7142,-.3119,-3.3519;1.8853,.6034,-3.5989;.7581,-.3318,-3.1331;1.7391,.3779,-.0551;3.512,-.1558,-.8274;-.3787,-1.5695,4.6872;-2.5777,1.3375,1.1045;-2.7963,1.9754,1.7924;1.12,.9873,.5135;.5256,.388,1.0966;-3.4192,.9431,.8511;.4462,1.4524,-.1194;2.6144,-.5066,-.8482;2.3264,-.4463,-1.7977;-.4832,-2.1492,-.4256;.4564,-2.3395,-.5185;-.2592,-.646,4.4399;.6661,-.4704,4.6428;-.5645,-.4273,1.7816;-1.3548,.1375,1.6482;-.4477,-.5289,2.7585;-.8349,-.3365,-2.3851;-.758,-1.0199,-1.6726;-1.6096,-.5751,-2.9047;-.7042,1.9618,-.9516;-1.4374,1.8979,-.3122;-.8389,1.192,-1.5506;-.5424,-1.6374,.4033; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.5872381296 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 2.458e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.039 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7142,-.3119,-3.3519;1.8853,.6034,-3.5989;.7581,-.3318,-3.1331;1.7391,.3779,-.0551;3.512,-.1558,-.8274;-.3787,-1.5695,4.6872;-2.5777,1.3375,1.1045;-2.7963,1.9754,1.7924;1.12,.9873,.5135;.5256,.388,1.0966;-3.4192,.9431,.8511;.4462,1.4524,-.1194;2.6144,-.5066,-.8482;2.3264,-.4463,-1.7977;-.4832,-2.1492,-.4256;.4564,-2.3395,-.5185;-.2592,-.646,4.4399;.6661,-.4704,4.6428;-.5645,-.4273,1.7816;-1.3548,.1375,1.6482;-.4477,-.5289,2.7585;-.8349,-.3365,-2.3851;-.758,-1.0199,-1.6726;-1.6096,-.5751,-2.9047;-.7042,1.9618,-.9516;-1.4374,1.8979,-.3122;-.8389,1.192,-1.5506;-.5424,-1.6374,.4033; 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 2006 GEPOL Volume 1051.1570 GEPOL Surface-area 848.9905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04264841 609.58723813 -1296.62988654 -2147.46792753 850.83804099 -0.14265540 -1369.65692603 682.61427762 2.00648737 45.000049998551 45.000049998551 90.000099997103 -45.133720162732 -4.026826153337 -49.160546316069 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4169 -530.9031 -530.6684 -530.5737 -530.5151 -530.5066 -530.3725 -530.3309 -530.2676 -31.9117 -30.8815 -30.7169 -30.6761 -30.5609 -30.3651 -30.0891 -30.0073 -29.8932 -17.2680 -16.8961 -16.4793 -16.4629 -16.4376 -16.2778 -16.2217 -16.1417 -15.9689 -15.9528 -13.8619 -13.4735 -13.2132 -12.8788 -12.6440 -12.3239 -12.3021 -11.9889 -11.6448 -10.7024 -10.6631 -10.4697 -10.3901 -10.3401 -10.2808 -10.2131 -10.1426 2.6874 3.5112 3.8289 4.5060 4.7068 5.3997 5.7007 6.1076 6.1692 6.4625 7.4563 7.9437 8.3597 8.9304 9.1727 9.2876 9.5778 9.8863 10.4136 20.6350 21.3678 21.6616 22.2446 22.9795 23.1191 23.6382 23.6655 24.0673 24.4407 24.7495 25.1639 25.3440 25.5343 25.9539 26.3237 26.3615 26.8184 27.1064 27.4099 28.0059 28.1565 28.3861 28.9358 29.1507 29.7954 30.2010 31.0227 31.2259 31.3734 31.4773 31.7012 31.8156 32.0444 32.5022 33.0558 33.3085 33.8219 34.7417 35.0198 35.6525 36.7116 37.0654 37.5777 38.3929 39.1906 46.3893 46.4806 46.8192 47.4594 47.5982 47.8576 47.9165 47.9777 48.0323 48.0560 48.1195 48.1647 48.2308 48.2604 48.2975 48.3806 48.4894 48.6047 48.6213 48.6535 48.7984 48.8632 49.0856 49.3929 49.7414 50.2413 51.0471 51.8291 52.7295 53.1630 53.2925 53.4610 54.1032 54.5180 54.8019 65.0055 65.0681 67.6665 68.0451 69.0696 69.4764 69.7670 70.8983 72.2111 72.3588 72.8788 73.6292 73.9803 74.2718 75.1016 75.4360 75.8114 78.0484 78.6204 686.6017 688.1410 689.4033 690.5638 693.0216 695.3737 695.7392 696.0009 698.4594 1.0000000 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 27 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 H -0.906726 0.463685 0.469080 0.507414 0.475474 0.475514 -0.848796 0.483771 -0.906463 0.504572 0.483719 0.497025 -0.906380 0.475084 -0.902787 0.461732 -0.864956 0.475301 -0.931579 0.476906 0.481924 -0.894809 0.475014 0.474879 -0.925547 0.465985 0.470940 0.470024 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 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 H 8.9067 0.5363 0.5309 0.4926 0.5245 0.5245 8.8488 0.5162 8.9065 0.4954 0.5163 0.5030 8.9064 0.5249 8.9028 0.5383 8.8650 0.5247 8.9316 0.5231 0.5181 8.8948 0.5250 0.5251 8.9255 0.5340 0.5291 0.5300 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 1.0000 -0.9067 0.4637 0.4691 0.5074 0.4755 0.4755 -0.8488 0.4838 -0.9065 0.5046 0.4837 0.4970 -0.9064 0.4751 -0.9028 0.4617 -0.8650 0.4753 -0.9316 0.4769 0.4819 -0.8948 0.4750 0.4749 -0.9255 0.4660 0.4709 0.4700 1.6466 0.7696 0.8014 0.7691 0.7591 0.7581 1.7500 0.7503 1.6768 0.7719 0.7503 0.7810 1.6628 0.8017 1.6499 0.7751 1.6958 0.7583 1.6731 0.7911 0.7957 1.7024 0.7988 0.7599 1.6466 0.8004 0.8015 0.7980 1.6466 0.7696 0.8014 0.7691 0.7591 0.7581 1.7500 0.7503 1.6768 0.7719 0.7503 0.7810 1.6628 0.8017 1.6499 0.7751 1.6958 0.7583 1.6731 0.7911 0.7957 1.7024 0.7988 0.7599 1.6466 0.8004 0.8015 0.7980 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.6654 0.1806 0.1359 0.5251 0.2410 0.7581 0.7595 0.7498 0.7499 0.1282 0.1037 0.5506 0.5367 0.2182 0.2458 0.6194 0.7664 0.1689 0.6830 0.7597 0.1645 0.6588 0.6282 0.1131 0.6261 0.7578 0.1417 0.6952 0.6579 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010637206 -686.974933924035 -1.09208 0.02795 -1.06413 0.07016 0.34481 0.41497 1.36415 0.62747 1.99162 2.29589 5.83569 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9459,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5654,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4054; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.5993255967 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 2.456e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.031 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9459,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5654,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4054; 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 2008 GEPOL Volume 1051.0937 GEPOL Surface-area 848.8799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04263715 609.59932560 -1296.64196275 -2147.48911340 850.84715065 -0.14260593 -1369.66442820 682.62179104 2.00647627 45.000052410588 45.000052410588 90.000104821177 -45.134679046386 -4.026882208928 -49.161561255314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4172 -530.9025 -530.6671 -530.5719 -530.5144 -530.5112 -530.3723 -530.3305 -530.2645 -31.9133 -30.8817 -30.7198 -30.6787 -30.5646 -30.3682 -30.0935 -30.0096 -29.8960 -17.2662 -16.8988 -16.4810 -16.4649 -16.4405 -16.2807 -16.2319 -16.1435 -15.9738 -15.9572 -13.8615 -13.4745 -13.2122 -12.8800 -12.6432 -12.3251 -12.3051 -11.9873 -11.6439 -10.7038 -10.6632 -10.4722 -10.3926 -10.3400 -10.2811 -10.2142 -10.1432 2.6884 3.5137 3.8301 4.5088 4.7117 5.4050 5.7019 6.1085 6.1736 6.4596 7.4593 7.9471 8.3589 8.9318 9.1715 9.2878 9.5797 9.8869 10.4153 20.6351 21.3663 21.6648 22.2490 22.9807 23.1290 23.6415 23.6650 24.0679 24.4445 24.7503 25.1607 25.3371 25.5347 25.9592 26.3242 26.3602 26.8209 27.1053 27.4065 28.0070 28.1538 28.3843 28.9374 29.1467 29.7873 30.2016 31.0231 31.2224 31.3774 31.4748 31.7015 31.8214 32.0503 32.5016 33.0581 33.3106 33.8274 34.7357 35.0243 35.6535 36.7134 37.0522 37.5831 38.3909 39.1896 46.3909 46.4847 46.8162 47.4607 47.6031 47.8545 47.9141 47.9763 48.0346 48.0569 48.1194 48.1641 48.2300 48.2595 48.2942 48.3774 48.4880 48.6042 48.6210 48.6516 48.7963 48.8598 49.0865 49.3898 49.7370 50.2394 51.0413 51.8265 52.7334 53.1605 53.2917 53.4582 54.1052 54.5243 54.7882 65.0124 65.0738 67.6749 68.0682 69.0695 69.4869 69.7735 70.8804 72.2135 72.3792 72.8849 73.6421 73.9861 74.2727 75.1182 75.4565 75.8037 78.0515 78.6229 686.6047 688.1417 689.3984 690.5655 693.0171 695.3792 695.7323 696.0043 698.4603 1.0000000 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 27 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 H -0.906830 0.463644 0.469075 0.507377 0.475437 0.475530 -0.848838 0.483711 -0.906408 0.504623 0.483660 0.496976 -0.906441 0.475059 -0.902816 0.461774 -0.865012 0.475309 -0.931256 0.476949 0.482113 -0.894869 0.475047 0.474852 -0.925453 0.465906 0.470893 0.469990 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 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 H 8.9068 0.5364 0.5309 0.4926 0.5246 0.5245 8.8488 0.5163 8.9064 0.4954 0.5163 0.5030 8.9064 0.5249 8.9028 0.5382 8.8650 0.5247 8.9313 0.5231 0.5179 8.8949 0.5250 0.5251 8.9255 0.5341 0.5291 0.5300 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 1.0000 -0.9068 0.4636 0.4691 0.5074 0.4754 0.4755 -0.8488 0.4837 -0.9064 0.5046 0.4837 0.4970 -0.9064 0.4751 -0.9028 0.4618 -0.8650 0.4753 -0.9313 0.4769 0.4821 -0.8949 0.4750 0.4749 -0.9255 0.4659 0.4709 0.4700 1.6464 0.7696 0.8014 0.7691 0.7592 0.7581 1.7499 0.7504 1.6769 0.7718 0.7504 0.7810 1.6626 0.8018 1.6498 0.7751 1.6957 0.7583 1.6736 0.7911 0.7955 1.7023 0.7987 0.7599 1.6467 0.8005 0.8015 0.7980 1.6464 0.7696 0.8014 0.7691 0.7592 0.7581 1.7499 0.7504 1.6769 0.7718 0.7504 0.7810 1.6626 0.8018 1.6498 0.7751 1.6957 0.7583 1.6736 0.7911 0.7955 1.7023 0.7987 0.7599 1.6467 0.8005 0.8015 0.7980 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7704 0.6653 0.1806 0.1361 0.5254 0.2407 0.7581 0.7595 0.7499 0.7500 0.1280 0.1037 0.5501 0.5370 0.2187 0.2456 0.6195 0.7664 0.1689 0.6830 0.7597 0.1644 0.6590 0.6280 0.1132 0.6261 0.7578 0.1415 0.6953 0.6582 0 1 0 2 0 13 2 21 3 8 3 12 4 12 5 16 6 7 6 10 6 19 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010635600 -686.974950483115 -1.09575 0.02727 -1.06849 0.06625 0.34488 0.41113 1.35858 0.63063 1.98921 2.29514 5.83377 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9459,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5654,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4054; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 609.5993255967 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 2.456e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9459,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5654,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4054; 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 2008 GEPOL Volume 1051.0937 GEPOL Surface-area 848.8799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04261521 609.59932560 -1296.64194081 -2147.48781145 850.84587064 -0.14260660 -1369.66292505 682.62030984 2.00647843 45.000052409604 45.000052409604 90.000104819208 -45.134638268260 -4.026880778408 -49.161519046668 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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46.8163 47.4610 47.6040 47.8547 47.9152 47.9769 48.0353 48.0571 48.1197 48.1645 48.2305 48.2603 48.2951 48.3782 48.4882 48.6049 48.6212 48.6524 48.7970 48.8607 49.0870 49.3908 49.7372 50.2398 51.0419 51.8267 52.7338 53.1608 53.2920 53.4587 54.1056 54.5248 54.7884 65.0130 65.0744 67.6756 68.0693 69.0700 69.4877 69.7740 70.8802 72.2135 72.3803 72.8852 73.6429 73.9867 74.2731 75.1189 75.4573 75.8037 78.0516 78.6232 686.6060 688.1429 689.4007 690.5673 693.0181 695.3809 695.7327 696.0060 698.4607 1.0000000 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 27 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 H -0.906813 0.463643 0.469056 0.507362 0.475423 0.475513 -0.848835 0.483705 -0.906411 0.504628 0.483660 0.496976 -0.906402 0.475037 -0.902795 0.461770 -0.864972 0.475293 -0.931250 0.476938 0.482128 -0.894863 0.475040 0.474844 -0.925447 0.465904 0.470885 0.469980 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 O H H H H H O H O H H H O H 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