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:.417,-2.4367,-.3973;1.0728,-1.8176,-.7678;.2834,-2.1346,.5127;.751,1.3225,.7922;1.9732,-.2327,-2.2694;-3.1331,-2.7687,1.444;2.6082,3.8566,-.5952;1.9759,4.4339,-.156;-.2796,1.2229,1.0173;-.4171,.3227,1.4769;3.4606,4.121,-.2333;-.7959,1.1836,.1304;2.259,-.5716,-1.4137;3.1412,-.9267,-1.5696;2.1266,1.4121,.4777;2.2625,.7424,-.2258;-3.0539,-1.8319,1.236;-2.8066,-1.8092,.2891;-.6263,-1.0837,2.0666;-.5509,-1.1065,3.0268;-1.5534,-1.3648,1.8522;-1.9532,-1.5857,-1.2792;-1.0648,-1.9566,-1.041;-2.2281,-2.0297,-2.0882;-1.5536,1.0703,-1.1803;-2.422,1.4639,-1.0395;-1.7272,.1053,-1.2978;2.3089,2.289,.0648; 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 601.2525672269 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 2.297e-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 0.017 sec Total time needed 0.023 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:.417,-2.4367,-.3973;1.0728,-1.8176,-.7678;.2834,-2.1346,.5127;.751,1.3225,.7922;1.9732,-.2327,-2.2694;-3.1331,-2.7687,1.444;2.6082,3.8566,-.5952;1.9759,4.4339,-.156;-.2796,1.2229,1.0173;-.4171,.3227,1.4769;3.4606,4.121,-.2333;-.7959,1.1836,.1304;2.259,-.5716,-1.4137;3.1412,-.9267,-1.5696;2.1266,1.4121,.4777;2.2625,.7424,-.2258;-3.0539,-1.8319,1.236;-2.8066,-1.8092,.2891;-.6263,-1.0837,2.0666;-.5509,-1.1065,3.0268;-1.5534,-1.3648,1.8522;-1.9532,-1.5857,-1.2792;-1.0648,-1.9566,-1.041;-2.2281,-2.0297,-2.0882;-1.5536,1.0703,-1.1803;-2.422,1.4639,-1.0395;-1.7272,.1053,-1.2978;2.3089,2.289,.0648; 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 2019 GEPOL Volume 1056.4058 GEPOL Surface-area 853.7864 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04074168 601.25256723 -1288.29330890 -2131.43007708 843.13676818 -0.13900851 -1369.67538622 682.63464454 2.00645455 45.000013712666 45.000013712666 90.000027425332 -45.137307603032 -4.025957906729 -49.163265509761 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 -531.2894 -530.9990 -530.6293 -530.6179 -530.5261 -530.4960 -530.3633 -530.3046 -530.1921 -31.7917 -30.9636 -30.7428 -30.6350 -30.6005 -30.2584 -30.1606 -30.0155 -29.8569 -17.0701 -17.0378 -16.5853 -16.5289 -16.3687 -16.3474 -16.2107 -16.1615 -16.0115 -15.8888 -13.7162 -13.4931 -13.2441 -12.8161 -12.5285 -12.3359 -12.1943 -12.0570 -11.6635 -10.7200 -10.6458 -10.4724 -10.4348 -10.3420 -10.2760 -10.1857 -10.1104 2.7176 3.5527 3.8777 4.3327 4.7422 5.0950 6.0400 6.0688 6.1284 6.2504 7.4844 7.9379 8.1380 8.7855 9.1748 9.3160 9.6256 10.0658 10.6002 20.9943 21.2595 22.0763 22.7570 23.1148 23.2115 23.3228 23.6718 23.8206 24.1319 24.8898 25.1076 25.2394 25.8771 26.1384 26.3449 26.6899 26.7946 26.9953 27.3055 27.6828 27.8961 28.1708 28.6113 28.9494 29.5171 30.4994 30.8671 31.0283 31.2572 31.5330 31.5944 31.7598 31.9097 32.2725 32.8752 33.2690 33.5446 34.0848 34.4930 35.2430 35.8200 37.0871 37.6821 39.0171 39.2312 46.2875 46.8076 46.9053 47.0032 47.6409 47.7240 47.8848 47.9486 48.0007 48.0508 48.0838 48.1471 48.2475 48.2756 48.3161 48.3739 48.4095 48.4866 48.5873 48.7301 48.7708 48.9550 49.1197 49.6636 49.8905 50.0215 51.4675 52.3164 52.4734 52.9059 53.3211 53.8186 53.9098 54.1681 54.5419 64.7975 64.9635 67.7625 68.2800 68.6985 69.5859 69.8881 71.1932 72.1866 72.4932 73.0037 73.5141 74.1151 74.3615 74.9995 75.2363 75.4610 78.3523 79.8202 686.5158 687.9472 689.7159 690.3417 693.3931 695.1166 695.6940 696.1001 698.5603 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 -0.919767 0.463850 0.455022 0.507727 0.485690 0.464941 -0.866106 0.474036 -0.915108 0.504476 0.474257 0.500708 -0.845055 0.486545 -0.939142 0.474249 -0.903182 0.466587 -0.897804 0.479023 0.477090 -0.897207 0.474814 0.475044 -0.904107 0.473119 0.477721 0.472579 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 8.9198 0.5362 0.5450 0.4923 0.5143 0.5351 8.8661 0.5260 8.9151 0.4955 0.5257 0.4993 8.8451 0.5135 8.9391 0.5258 8.9032 0.5334 8.8978 0.5210 0.5229 8.8972 0.5252 0.5250 8.9041 0.5269 0.5223 0.5274 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 -0.9198 0.4638 0.4550 0.5077 0.4857 0.4649 -0.8661 0.4740 -0.9151 0.5045 0.4743 0.5007 -0.8451 0.4865 -0.9391 0.4742 -0.9032 0.4666 -0.8978 0.4790 0.4771 -0.8972 0.4748 0.4750 -0.9041 0.4731 0.4777 0.4726 1.6301 0.8047 0.8028 0.7645 0.7482 0.7686 1.6906 0.7595 1.6625 0.7728 0.7593 0.7771 1.7627 0.7474 1.6279 0.7962 1.6489 0.8028 1.6944 0.7564 0.7969 1.6988 0.7985 0.7603 1.6638 0.7609 0.7960 0.8030 1.6301 0.8047 0.8028 0.7645 0.7482 0.7686 1.6906 0.7595 1.6625 0.7728 0.7593 0.7771 1.7627 0.7474 1.6279 0.7962 1.6489 0.8028 1.6944 0.7564 0.7969 1.6988 0.7985 0.7603 1.6638 0.7609 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6889 0.7275 0.1760 0.1160 0.4947 0.2702 0.7473 0.7696 0.7609 0.7607 0.1569 0.5591 0.5463 0.2108 0.2292 0.7469 0.1310 0.6629 0.6449 0.6738 0.1768 0.1287 0.7538 0.6179 0.6195 0.7575 0.1530 0.7613 0.6405 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010184330 -686.975141337536 0.53655 0.31398 0.85053 -0.22592 0.57189 0.34597 -0.79010 0.03748 -0.75262 1.18724 3.01772 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:.4186,-2.435,-.3973;1.0739,-1.8147,-.7673;.285,-2.1332,.5123;.749,1.321,.7929;1.9734,-.2334,-2.2706;-3.1297,-2.7729,1.4404;2.6077,3.8494,-.5933;1.9766,4.4368,-.1635;-.2815,1.2217,1.018;-.4198,.3212,1.4766;3.4606,4.1227,-.2396;-.7978,1.1842,.1311;2.2593,-.5706,-1.4141;3.1403,-.929,-1.57;2.1256,1.4096,.4813;2.2606,.7433,-.2254;-3.0537,-1.8351,1.238;-2.8087,-1.8063,.2907;-.6262,-1.0854,2.067;-.5505,-1.1065,3.0272;-1.5529,-1.3679,1.8533;-1.9528,-1.584,-1.2781;-1.0646,-1.9552,-1.0395;-2.2267,-2.0272,-2.0875;-1.5523,1.0724,-1.1809;-2.4201,1.4682,-1.0434;-1.7278,.1079,-1.298;2.3093,2.2876,.0718; 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 601.3360925995 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 2.297e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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:.4186,-2.435,-.3973;1.0739,-1.8147,-.7673;.285,-2.1332,.5123;.749,1.321,.7929;1.9734,-.2334,-2.2706;-3.1297,-2.7729,1.4404;2.6077,3.8494,-.5933;1.9766,4.4368,-.1635;-.2815,1.2217,1.018;-.4198,.3212,1.4766;3.4606,4.1227,-.2396;-.7978,1.1842,.1311;2.2593,-.5706,-1.4141;3.1403,-.929,-1.57;2.1256,1.4096,.4813;2.2606,.7433,-.2254;-3.0537,-1.8351,1.238;-2.8087,-1.8063,.2907;-.6262,-1.0854,2.067;-.5505,-1.1065,3.0272;-1.5529,-1.3679,1.8533;-1.9528,-1.584,-1.2781;-1.0646,-1.9552,-1.0395;-2.2267,-2.0272,-2.0875;-1.5523,1.0724,-1.1809;-2.4201,1.4682,-1.0434;-1.7278,.1079,-1.298;2.3093,2.2876,.0718; 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 2019 GEPOL Volume 1056.2825 GEPOL Surface-area 853.6853 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04078222 601.33609260 -1288.37687482 -2131.60825349 843.23137868 -0.13889727 -1369.67840486 682.63762265 2.00645022 45.000014445094 45.000014445094 90.000028890188 -45.137590223570 -4.025996860606 -49.163587084177 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 -531.2891 -530.9996 -530.6308 -530.6246 -530.5278 -530.4960 -530.3588 -530.3044 -530.1909 -31.7925 -30.9629 -30.7438 -30.6343 -30.6027 -30.2595 -30.1629 -30.0160 -29.8594 -17.0697 -17.0400 -16.5854 -16.5279 -16.3695 -16.3470 -16.2008 -16.1632 -16.0130 -15.8891 -13.7188 -13.4962 -13.2494 -12.8201 -12.5283 -12.3363 -12.1939 -12.0531 -11.6643 -10.7199 -10.6469 -10.4735 -10.4356 -10.3424 -10.2760 -10.1873 -10.1097 2.7186 3.5531 3.8755 4.3329 4.7424 5.0993 6.0423 6.0677 6.1312 6.2451 7.4870 7.9377 8.1405 8.7889 9.1739 9.3226 9.6310 10.0700 10.6029 20.9980 21.2555 22.0755 22.7539 23.1101 23.2086 23.3140 23.6682 23.8135 24.1355 24.8938 25.1073 25.2418 25.8675 26.1363 26.3464 26.6956 26.7964 26.9959 27.3104 27.6839 27.8994 28.1755 28.6175 28.9596 29.5190 30.4962 30.8589 31.0414 31.2549 31.5366 31.5876 31.7614 31.9142 32.2658 32.8790 33.2745 33.5508 34.0905 34.4831 35.2436 35.8182 37.0913 37.6845 39.0212 39.2306 46.2882 46.8081 46.9051 47.0023 47.6415 47.7245 47.8837 47.9489 47.9988 48.0490 48.0814 48.1479 48.2464 48.2785 48.3137 48.3750 48.4109 48.4856 48.5868 48.7246 48.7700 48.9506 49.1195 49.6647 49.8905 50.0193 51.4635 52.3191 52.4762 52.9028 53.3231 53.8208 53.9128 54.1696 54.5501 64.7959 64.9658 67.7622 68.2940 68.7040 69.5832 69.8933 71.2178 72.1792 72.4656 73.0116 73.5183 74.1286 74.3528 75.0031 75.3000 75.4604 78.3624 79.8229 686.5145 687.9480 689.7188 690.3424 693.3951 695.1168 695.6974 696.1086 698.5665 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 -0.919919 0.463831 0.454977 0.507661 0.485728 0.464947 -0.866059 0.474146 -0.915155 0.504469 0.474271 0.500759 -0.845043 0.486563 -0.939320 0.474171 -0.903044 0.466585 -0.897829 0.479035 0.477128 -0.897229 0.474702 0.474986 -0.904042 0.473163 0.477733 0.472786 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 8.9199 0.5362 0.5450 0.4923 0.5143 0.5351 8.8661 0.5259 8.9152 0.4955 0.5257 0.4992 8.8450 0.5134 8.9393 0.5258 8.9030 0.5334 8.8978 0.5210 0.5229 8.8972 0.5253 0.5250 8.9040 0.5268 0.5223 0.5272 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 -0.9199 0.4638 0.4550 0.5077 0.4857 0.4649 -0.8661 0.4741 -0.9152 0.5045 0.4743 0.5008 -0.8450 0.4866 -0.9393 0.4742 -0.9030 0.4666 -0.8978 0.4790 0.4771 -0.8972 0.4747 0.4750 -0.9040 0.4732 0.4777 0.4728 1.6299 0.8048 0.8028 0.7645 0.7482 0.7686 1.6908 0.7594 1.6624 0.7729 0.7592 0.7770 1.7627 0.7474 1.6278 0.7962 1.6491 0.8027 1.6944 0.7564 0.7969 1.6986 0.7987 0.7603 1.6639 0.7609 0.7960 0.8029 1.6299 0.8048 0.8028 0.7645 0.7482 0.7686 1.6908 0.7594 1.6624 0.7729 0.7592 0.7770 1.7627 0.7474 1.6278 0.7962 1.6491 0.8027 1.6944 0.7564 0.7969 1.6986 0.7987 0.7603 1.6639 0.7609 0.7960 0.8029 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6887 0.7276 0.1759 0.1163 0.4947 0.2703 0.7473 0.7696 0.7608 0.7607 0.1572 0.5591 0.5461 0.2108 0.2293 0.7469 0.1307 0.6631 0.6445 0.6741 0.1768 0.1285 0.7538 0.6179 0.6197 0.7576 0.1529 0.7613 0.6406 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010185066 -686.975177781662 0.53532 0.31301 0.84832 -0.20222 0.57513 0.37291 -0.81337 0.03594 -0.77743 1.20959 3.07454 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:.4196,-2.4332,-.3973;1.0751,-1.8129,-.7672;.2866,-2.1316,.5124;.7478,1.3201,.7962;1.9731,-.233,-2.2709;-3.1286,-2.7753,1.4417;2.6088,3.8473,-.5969;1.9774,4.4338,-.1664;-.2833,1.2208,1.0186;-.422,.32,1.4765;3.4609,4.12,-.2411;-.7975,1.1844,.1304;2.259,-.5698,-1.4143;3.1396,-.9292,-1.5704;2.1243,1.4106,.483;2.2613,.7421,-.2211;-3.054,-1.8376,1.2382;-2.8073,-1.8102,.2915;-.6271,-1.0865,2.0676;-.5512,-1.107,3.0278;-1.5537,-1.3695,1.8541;-1.9524,-1.5813,-1.2775;-1.064,-1.952,-1.0394;-2.226,-2.0245,-2.0871;-1.5518,1.0754,-1.1816;-2.4199,1.4705,-1.0448;-1.7261,.1109,-1.2995;2.306,2.2876,.0698; 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 601.3346739634 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 2.299e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 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:.4196,-2.4332,-.3973;1.0751,-1.8129,-.7672;.2866,-2.1316,.5124;.7478,1.3201,.7962;1.9731,-.233,-2.2709;-3.1286,-2.7753,1.4417;2.6088,3.8473,-.5969;1.9774,4.4338,-.1664;-.2833,1.2208,1.0186;-.422,.32,1.4765;3.4609,4.12,-.2411;-.7975,1.1844,.1304;2.259,-.5698,-1.4143;3.1396,-.9292,-1.5704;2.1243,1.4106,.483;2.2613,.7421,-.2211;-3.054,-1.8376,1.2382;-2.8073,-1.8102,.2915;-.6271,-1.0865,2.0676;-.5512,-1.107,3.0278;-1.5537,-1.3695,1.8541;-1.9524,-1.5813,-1.2775;-1.064,-1.952,-1.0394;-2.226,-2.0245,-2.0871;-1.5518,1.0754,-1.1816;-2.4199,1.4705,-1.0448;-1.7261,.1109,-1.2995;2.306,2.2876,.0698; 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 2018 GEPOL Volume 1056.2970 GEPOL Surface-area 853.6788 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -687.04077330 601.33467396 -1288.37544726 -2131.60017958 843.22473231 -0.13896668 -1369.67766662 682.63689331 2.00645128 45.000013466546 45.000013466546 90.000026933092 -45.137537556630 -4.025980901920 -49.163518458549 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 -531.2891 -531.0005 -530.6307 -530.6280 -530.5295 -530.4947 -530.3590 -530.3034 -530.1861 -31.7921 -30.9628 -30.7442 -30.6370 -30.6036 -30.2595 -30.1624 -30.0159 -29.8588 -17.0681 -17.0418 -16.5845 -16.5277 -16.3700 -16.3447 -16.2002 -16.1636 -16.0114 -15.8878 -13.7184 -13.4967 -13.2494 -12.8206 -12.5306 -12.3371 -12.1942 -12.0551 -11.6654 -10.7202 -10.6458 -10.4744 -10.4376 -10.3425 -10.2745 -10.1877 -10.1077 2.7183 3.5529 3.8757 4.3324 4.7423 5.0997 6.0426 6.0673 6.1309 6.2446 7.4858 7.9376 8.1415 8.7902 9.1709 9.3200 9.6302 10.0715 10.5985 20.9971 21.2548 22.0765 22.7539 23.1131 23.2090 23.3087 23.6695 23.8110 24.1365 24.8987 25.1091 25.2421 25.8694 26.1375 26.3479 26.6982 26.7945 26.9965 27.3150 27.6844 27.8998 28.1730 28.6159 28.9600 29.5266 30.4993 30.8656 31.0388 31.2567 31.5326 31.5853 31.7624 31.9143 32.2661 32.8784 33.2748 33.5461 34.0880 34.4809 35.2429 35.8204 37.0869 37.6817 39.0255 39.2251 46.2871 46.8067 46.9059 47.0014 47.6414 47.7211 47.8825 47.9494 47.9992 48.0488 48.0798 48.1463 48.2475 48.2777 48.3147 48.3738 48.4119 48.4858 48.5889 48.7221 48.7703 48.9487 49.1188 49.6587 49.8915 50.0194 51.4656 52.3203 52.4769 52.8982 53.3251 53.8184 53.9185 54.1627 54.5500 64.7946 64.9616 67.7676 68.3039 68.6990 69.5803 69.8904 71.1964 72.1806 72.4672 73.0138 73.5240 74.1393 74.3527 74.9919 75.2912 75.4489 78.3633 79.8161 686.5134 687.9475 689.7195 690.3384 693.4048 695.1118 695.6987 696.1052 698.5636 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 -0.919998 0.463814 0.454935 0.507661 0.485731 0.464934 -0.866030 0.474144 -0.915144 0.504481 0.474292 0.500780 -0.845071 0.486568 -0.939292 0.474097 -0.902988 0.466560 -0.897815 0.479036 0.477106 -0.897184 0.474676 0.474961 -0.903988 0.473195 0.477709 0.472831 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 8.9200 0.5362 0.5451 0.4923 0.5143 0.5351 8.8660 0.5259 8.9151 0.4955 0.5257 0.4992 8.8451 0.5134 8.9393 0.5259 8.9030 0.5334 8.8978 0.5210 0.5229 8.8972 0.5253 0.5250 8.9040 0.5268 0.5223 0.5272 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 -0.9200 0.4638 0.4549 0.5077 0.4857 0.4649 -0.8660 0.4741 -0.9151 0.5045 0.4743 0.5008 -0.8451 0.4866 -0.9393 0.4741 -0.9030 0.4666 -0.8978 0.4790 0.4771 -0.8972 0.4747 0.4750 -0.9040 0.4732 0.4777 0.4728 1.6297 0.8048 0.8029 0.7646 0.7482 0.7686 1.6909 0.7594 1.6625 0.7728 0.7592 0.7770 1.7627 0.7474 1.6279 0.7963 1.6492 0.8028 1.6944 0.7564 0.7969 1.6987 0.7987 0.7603 1.6640 0.7608 0.7960 0.8028 1.6297 0.8048 0.8029 0.7646 0.7482 0.7686 1.6909 0.7594 1.6625 0.7728 0.7592 0.7770 1.7627 0.7474 1.6279 0.7963 1.6492 0.8028 1.6944 0.7564 0.7969 1.6987 0.7987 0.7603 1.6640 0.7608 0.7960 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 0.0000 0.6886 0.7276 0.1758 0.1165 0.4949 0.2701 0.7473 0.7696 0.7608 0.7607 0.1572 0.5591 0.5460 0.2108 0.2293 0.7469 0.1305 0.6634 0.6444 0.6741 0.1768 0.1284 0.7537 0.6179 0.6198 0.7576 0.1529 0.7612 0.6406 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010185352 -686.975170708767 0.53894 0.31228 0.85122 -0.20878 0.57567 0.36689 -0.81067 0.03628 -0.77439 1.20783 3.07006 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:.4215,-2.43,-.3971;1.0769,-1.8096,-.7673;.2891,-2.1284,.5129;.7441,1.3199,.7968;1.973,-.2328,-2.2716;-3.1254,-2.7826,1.4407;2.6092,3.8418,-.6021;1.9784,4.4288,-.1724;-.2864,1.2196,1.0201;-.423,.3182,1.4774;3.4614,4.1164,-.2477;-.8014,1.1848,.132;2.2587,-.5692,-1.4148;3.1393,-.9286,-1.5705;2.1219,1.4096,.4869;2.2593,.7418,-.2176;-3.0536,-1.8439,1.2394;-2.8071,-1.8141,.2929;-.6285,-1.0881,2.0694;-.5527,-1.108,3.0296;-1.5548,-1.3717,1.8557;-1.9515,-1.5767,-1.2764;-1.063,-1.947,-1.0385;-2.2246,-2.0197,-2.0863;-1.55,1.0803,-1.1832;-2.4182,1.4763,-1.0492;-1.7247,.1159,-1.3011;2.3067,2.2868,.0743; 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 601.3473973500 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 2.299e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.082 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:.4215,-2.43,-.3971;1.0769,-1.8096,-.7673;.2891,-2.1284,.5129;.7441,1.3199,.7968;1.973,-.2328,-2.2716;-3.1254,-2.7826,1.4407;2.6092,3.8418,-.6021;1.9784,4.4288,-.1724;-.2864,1.2196,1.0201;-.423,.3182,1.4774;3.4614,4.1164,-.2477;-.8014,1.1848,.132;2.2587,-.5692,-1.4148;3.1393,-.9286,-1.5705;2.1219,1.4096,.4869;2.2593,.7418,-.2176;-3.0536,-1.8439,1.2394;-2.8071,-1.8141,.2929;-.6285,-1.0881,2.0694;-.5527,-1.108,3.0296;-1.5548,-1.3717,1.8557;-1.9515,-1.5767,-1.2764;-1.063,-1.947,-1.0385;-2.2246,-2.0197,-2.0863;-1.55,1.0803,-1.1832;-2.4182,1.4763,-1.0492;-1.7247,.1159,-1.3011;2.3067,2.2868,.0743; 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 2016 GEPOL Volume 1056.2841 GEPOL Surface-area 853.6333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04076564 601.34739735 -1288.38816299 -2131.62687883 843.23871583 -0.13900898 -1369.67673246 682.63596681 2.00645263 45.000013063531 45.000013063531 90.000026127063 -45.137420391120 -4.025953310679 -49.163373701800 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 -531.2912 -531.0009 -530.6308 -530.6292 -530.5281 -530.4956 -530.3582 -530.3072 -530.1821 -31.7923 -30.9632 -30.7442 -30.6400 -30.6041 -30.2588 -30.1610 -30.0156 -29.8574 -17.0666 -17.0449 -16.5825 -16.5284 -16.3700 -16.3395 -16.2008 -16.1637 -16.0091 -15.8859 -13.7172 -13.4974 -13.2486 -12.8230 -12.5328 -12.3369 -12.1923 -12.0565 -11.6666 -10.7204 -10.6462 -10.4753 -10.4375 -10.3425 -10.2761 -10.1884 -10.1050 2.7180 3.5529 3.8768 4.3311 4.7401 5.0991 6.0422 6.0674 6.1309 6.2462 7.4817 7.9330 8.1426 8.7941 9.1673 9.3150 9.6289 10.0719 10.5956 21.0022 21.2521 22.0762 22.7534 23.1154 23.2087 23.3056 23.6697 23.8059 24.1349 24.9043 25.1144 25.2462 25.8639 26.1369 26.3523 26.7029 26.7969 26.9968 27.3148 27.6822 27.9003 28.1744 28.6160 28.9673 29.5300 30.5034 30.8642 31.0368 31.2535 31.5310 31.5855 31.7650 31.9151 32.2618 32.8778 33.2754 33.5397 34.0872 34.4709 35.2362 35.8178 37.0869 37.6798 39.0260 39.2315 46.2890 46.8090 46.9023 46.9993 47.6404 47.7166 47.8790 47.9492 47.9990 48.0491 48.0778 48.1450 48.2460 48.2765 48.3161 48.3724 48.4123 48.4874 48.5910 48.7282 48.7718 48.9526 49.1180 49.6622 49.8917 50.0201 51.4618 52.3191 52.4754 52.8912 53.3242 53.8165 53.9225 54.1568 54.5521 64.7970 64.9692 67.7587 68.3084 68.6997 69.5780 69.8822 71.1760 72.1817 72.4713 73.0062 73.5184 74.1621 74.3432 74.9848 75.2874 75.4394 78.3547 79.8101 686.5118 687.9468 689.7184 690.3375 693.4101 695.1102 695.6978 696.1010 698.5651 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 -0.920202 0.463825 0.454874 0.507653 0.485742 0.464998 -0.865964 0.474112 -0.915137 0.504540 0.474324 0.500815 -0.845086 0.486572 -0.939237 0.474021 -0.902853 0.466460 -0.897846 0.479039 0.477084 -0.897134 0.474602 0.474936 -0.903894 0.473221 0.477692 0.472842 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 8.9202 0.5362 0.5451 0.4923 0.5143 0.5350 8.8660 0.5259 8.9151 0.4955 0.5257 0.4992 8.8451 0.5134 8.9392 0.5260 8.9029 0.5335 8.8978 0.5210 0.5229 8.8971 0.5254 0.5251 8.9039 0.5268 0.5223 0.5272 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 -0.9202 0.4638 0.4549 0.5077 0.4857 0.4650 -0.8660 0.4741 -0.9151 0.5045 0.4743 0.5008 -0.8451 0.4866 -0.9392 0.4740 -0.9029 0.4665 -0.8978 0.4790 0.4771 -0.8971 0.4746 0.4749 -0.9039 0.4732 0.4777 0.4728 1.6295 0.8048 0.8029 0.7646 0.7482 0.7686 1.6910 0.7594 1.6624 0.7728 0.7592 0.7769 1.7627 0.7474 1.6279 0.7963 1.6494 0.8028 1.6944 0.7564 0.7969 1.6987 0.7988 0.7603 1.6642 0.7608 0.7960 0.8027 1.6295 0.8048 0.8029 0.7646 0.7482 0.7686 1.6910 0.7594 1.6624 0.7728 0.7592 0.7769 1.7627 0.7474 1.6279 0.7963 1.6494 0.8028 1.6944 0.7564 0.7969 1.6987 0.7988 0.7603 1.6642 0.7608 0.7960 0.8027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6882 0.7278 0.1757 0.1168 0.4952 0.2699 0.7473 0.7696 0.7609 0.7607 0.1573 0.5591 0.5458 0.2108 0.2295 0.7469 0.1301 0.6638 0.6443 0.6744 0.1768 0.1283 0.7537 0.6180 0.6200 0.7576 0.1529 0.7612 0.6407 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010185026 -686.975171002974 0.54352 0.31047 0.85400 -0.20293 0.57797 0.37505 -0.81723 0.03598 -0.78126 1.21669 3.09257 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:.4215,-2.43,-.3971;1.0769,-1.8096,-.7673;.2891,-2.1284,.5129;.7441,1.3199,.7968;1.973,-.2328,-2.2716;-3.1254,-2.7826,1.4407;2.6092,3.8418,-.6021;1.9784,4.4288,-.1724;-.2864,1.2196,1.0201;-.423,.3182,1.4774;3.4614,4.1164,-.2477;-.8014,1.1848,.132;2.2587,-.5692,-1.4148;3.1393,-.9286,-1.5705;2.1219,1.4096,.4869;2.2593,.7418,-.2176;-3.0536,-1.8439,1.2394;-2.8071,-1.8141,.2929;-.6285,-1.0881,2.0694;-.5527,-1.108,3.0296;-1.5548,-1.3717,1.8557;-1.9515,-1.5767,-1.2764;-1.063,-1.947,-1.0385;-2.2246,-2.0197,-2.0863;-1.55,1.0803,-1.1832;-2.4182,1.4763,-1.0492;-1.7247,.1159,-1.3011;2.3067,2.2868,.0743; 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 601.3473973500 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 2.299e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.080 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:.4215,-2.43,-.3971;1.0769,-1.8096,-.7673;.2891,-2.1284,.5129;.7441,1.3199,.7968;1.973,-.2328,-2.2716;-3.1254,-2.7826,1.4407;2.6092,3.8418,-.6021;1.9784,4.4288,-.1724;-.2864,1.2196,1.0201;-.423,.3182,1.4774;3.4614,4.1164,-.2477;-.8014,1.1848,.132;2.2587,-.5692,-1.4148;3.1393,-.9286,-1.5705;2.1219,1.4096,.4869;2.2593,.7418,-.2176;-3.0536,-1.8439,1.2394;-2.8071,-1.8141,.2929;-.6285,-1.0881,2.0694;-.5527,-1.108,3.0296;-1.5548,-1.3717,1.8557;-1.9515,-1.5767,-1.2764;-1.063,-1.947,-1.0385;-2.2246,-2.0197,-2.0863;-1.55,1.0803,-1.1832;-2.4182,1.4763,-1.0492;-1.7247,.1159,-1.3011;2.3067,2.2868,.0743; 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 2016 GEPOL Volume 1056.2841 GEPOL Surface-area 853.6333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04079279 601.34739735 -1288.38819014 -2131.62719174 843.23900160 -0.13900599 -1369.67727701 682.63648421 2.00645191 45.000013037028 45.000013037028 90.000026074056 -45.137384031301 -4.025951794958 -49.163335826259 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 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46.9024 46.9993 47.6409 47.7165 47.8786 47.9500 47.9991 48.0484 48.0773 48.1444 48.2458 48.2764 48.3160 48.3718 48.4114 48.4867 48.5906 48.7278 48.7715 48.9525 49.1181 49.6615 49.8916 50.0195 51.4612 52.3190 52.4753 52.8910 53.3235 53.8165 53.9218 54.1566 54.5521 64.7977 64.9694 67.7585 68.3080 68.6989 69.5782 69.8820 71.1750 72.1824 72.4715 73.0063 73.5183 74.1614 74.3428 74.9850 75.2861 75.4389 78.3546 79.8096 686.5117 687.9472 689.7200 690.3367 693.4085 695.1099 695.6958 696.0984 698.5648 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 -0.920280 0.463886 0.454852 0.507634 0.485734 0.464985 -0.865918 0.474115 -0.915109 0.504549 0.474334 0.500788 -0.845079 0.486563 -0.939219 0.473991 -0.902807 0.466421 -0.897847 0.479033 0.477095 -0.897084 0.474560 0.474919 -0.903883 0.473263 0.477697 0.472807 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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