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:.2713,-4.1117,-.5036;-.2427,-4.4249,-1.2547;-.1768,-4.4832,.2625;2.6297,-.3312,-.2456;-1.0019,3.7005,1.7366;-2.4086,-.1668,1.1391;-2.7058,1.3842,.3073;-3.5787,1.6952,.0484;1.8699,-.1329,.3937;1.0554,-.7363,.1318;-2.196,1.2642,-.5232;1.5625,.8477,.2286;-.8261,2.7569,1.7916;-1.5784,2.3386,1.3262;3.7947,-.6185,-1.2608;4.444,-1.1815,-.8269;-2.0553,-.9906,1.5323;-1.5864,-.695,2.3199;-.1349,-1.4546,-.2793;.0153,-2.424,-.388;-.8346,-1.3483,.4148;-.9724,.9073,-1.7407;-.7066,.0107,-1.4774;-1.2512,.8381,-2.6585;1.0214,2.1835,-.0911;.4022,2.4317,.6401;.4289,1.9642,-.8299;4.256,.2132,-1.4086; 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 596.7355820047 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 2.416e-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 0.139 sec Total time needed 0.145 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:.2713,-4.1117,-.5036;-.2427,-4.4249,-1.2547;-.1768,-4.4832,.2625;2.6297,-.3312,-.2456;-1.0019,3.7005,1.7366;-2.4086,-.1668,1.1391;-2.7058,1.3842,.3073;-3.5787,1.6952,.0484;1.8699,-.1329,.3937;1.0554,-.7363,.1318;-2.196,1.2642,-.5232;1.5625,.8477,.2286;-.8261,2.7569,1.7916;-1.5784,2.3386,1.3262;3.7947,-.6185,-1.2608;4.444,-1.1815,-.8269;-2.0553,-.9906,1.5323;-1.5864,-.695,2.3199;-.1349,-1.4546,-.2793;.0153,-2.424,-.388;-.8346,-1.3483,.4148;-.9724,.9073,-1.7407;-.7066,.0107,-1.4774;-1.2512,.8381,-2.6585;1.0214,2.1835,-.0911;.4022,2.4317,.6401;.4289,1.9642,-.8299;4.256,.2132,-1.4086; 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 2013 GEPOL Volume 1059.5329 GEPOL Surface-area 856.7601 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.03755299 596.73558200 -1283.77313500 -2122.55811154 838.78497654 -0.13833685 -1369.67745703 682.63990403 2.00644212 44.999931976528 44.999931976528 89.999863953056 -45.137118947033 -4.024860671143 -49.161979618175 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 -531.3831 -530.9304 -530.6485 -530.6462 -530.5311 -530.4263 -530.4011 -530.2763 -530.2387 -31.8856 -30.8824 -30.7635 -30.7070 -30.4619 -30.4168 -30.2116 -30.0025 -29.8143 -17.2392 -16.9997 -16.6833 -16.4831 -16.3766 -16.2503 -16.2248 -16.0168 -15.9715 -15.9319 -13.8857 -13.2941 -13.0563 -12.8621 -12.5716 -12.4780 -12.2784 -12.0764 -11.6498 -10.8697 -10.5413 -10.4617 -10.3828 -10.3417 -10.3266 -10.1695 -10.0981 2.7712 3.6857 3.7912 4.3268 4.7070 4.9401 5.8591 6.0967 6.1894 6.3762 7.2821 7.8998 8.3301 8.5452 8.8260 9.0651 9.7543 10.0678 10.4856 20.4978 21.2459 22.0966 22.8633 23.1850 23.3757 23.4422 23.6171 24.0330 24.2960 24.8199 25.2693 25.4223 25.9448 26.1040 26.2787 26.3930 26.5649 26.9609 27.1178 27.6916 27.8786 28.2699 28.7409 29.2291 29.3422 29.8626 30.6257 31.2051 31.3200 31.5357 31.5863 31.8726 31.9866 32.3140 32.6545 33.0650 33.1615 34.1557 34.6755 35.1828 36.7297 37.3768 37.9625 38.3797 39.9417 45.4830 46.7284 46.8282 47.4665 47.5604 47.8194 47.8737 47.9403 47.9542 48.1033 48.1475 48.1819 48.2289 48.2751 48.3458 48.3865 48.4335 48.4946 48.6126 48.7069 48.8315 48.8897 49.0307 49.2924 49.8102 50.1566 50.9727 51.4276 52.6397 53.1470 53.3543 53.7040 54.0164 54.2652 54.9104 64.9383 65.0086 66.7560 67.9743 68.1668 68.7475 69.7640 72.1600 72.2860 72.4348 72.6761 73.3587 73.7787 73.9263 74.6013 74.9452 76.0568 77.9574 79.4452 685.7212 688.7095 689.0792 691.6531 692.0837 693.6787 695.2753 696.4617 698.4454 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 -0.865458 0.474990 0.474443 0.504222 0.463653 0.467097 -0.891506 0.476280 -0.909601 0.510389 0.475445 0.502691 -0.906629 0.465454 -0.859077 0.484002 -0.904442 0.463618 -0.942542 0.479451 0.474105 -0.879260 0.471894 0.478270 -0.923707 0.469005 0.463575 0.483639 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 8.8655 0.5250 0.5256 0.4958 0.5363 0.5329 8.8915 0.5237 8.9096 0.4896 0.5246 0.4973 8.9066 0.5345 8.8591 0.5160 8.9044 0.5364 8.9425 0.5205 0.5259 8.8793 0.5281 0.5217 8.9237 0.5310 0.5364 0.5164 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 -0.8655 0.4750 0.4744 0.5042 0.4637 0.4671 -0.8915 0.4763 -0.9096 0.5104 0.4754 0.5027 -0.9066 0.4655 -0.8591 0.4840 -0.9044 0.4636 -0.9425 0.4795 0.4741 -0.8793 0.4719 0.4783 -0.9237 0.4690 0.4636 0.4836 1.6937 0.7587 0.7593 0.7733 0.7698 0.8035 1.7009 0.7594 1.6728 0.7625 0.7935 0.7731 1.6427 0.8047 1.7169 0.7504 1.6476 0.7694 1.6501 0.7975 0.8014 1.7073 0.7891 0.7573 1.6459 0.8080 0.7998 0.7508 1.6937 0.7587 0.7593 0.7733 0.7698 0.8035 1.7009 0.7594 1.6728 0.7625 0.7935 0.7731 1.6427 0.8047 1.7169 0.7504 1.6476 0.7694 1.6501 0.7975 0.8014 1.7073 0.7891 0.7573 1.6459 0.8080 0.7998 0.7508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7600 0.7601 0.1610 0.5720 0.2003 0.7709 0.1311 0.6720 0.7568 0.6492 0.1280 0.5155 0.5239 0.2441 0.1400 0.2501 0.6739 0.1691 0.7513 0.7514 0.7705 0.1759 0.6339 0.6224 0.6921 0.7557 0.6398 0.7067 0 1 0 2 0 19 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010029496 -686.971816946229 -1.09389 0.91097 -0.18292 -0.26966 -0.37477 -0.64443 -1.38965 -0.29896 -1.68862 1.81664 4.61753 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6289,-.3304,-.2444;-1.0019,3.7049,1.7317;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.5219;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4135;-.972,.9058,-1.7404;-.7041,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4018,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; 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 596.8022123392 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 2.415e-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 0.028 sec Total time needed 0.036 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6289,-.3304,-.2444;-1.0019,3.7049,1.7317;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.5219;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4135;-.972,.9058,-1.7404;-.7041,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4018,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; 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 2013 GEPOL Volume 1059.4919 GEPOL Surface-area 856.6154 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03763718 596.80221234 -1283.83984952 -2122.69918057 838.85933105 -0.13837751 -1369.66536157 682.62772440 2.00646020 44.999931352786 44.999931352786 89.999862705571 -45.135724475112 -4.024836830484 -49.160561305596 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 -531.3809 -530.9317 -530.6457 -530.6454 -530.5315 -530.4240 -530.4029 -530.2696 -530.2414 -31.8819 -30.8702 -30.7560 -30.7030 -30.4593 -30.4112 -30.2094 -29.9995 -29.8110 -17.2377 -16.9976 -16.6792 -16.4641 -16.3736 -16.2434 -16.2197 -16.0144 -15.9705 -15.9329 -13.8849 -13.2918 -13.0552 -12.8612 -12.5708 -12.4743 -12.2779 -12.0750 -11.6484 -10.8656 -10.5394 -10.4593 -10.3811 -10.3401 -10.3254 -10.1678 -10.0972 2.7723 3.6789 3.7869 4.3264 4.7027 4.9408 5.8569 6.0843 6.1837 6.3776 7.2839 7.9014 8.3350 8.5527 8.8314 9.0686 9.7565 10.0697 10.4871 20.4985 21.2460 22.0964 22.8584 23.1855 23.3732 23.4408 23.6131 24.0281 24.2931 24.8179 25.2611 25.4216 25.9422 26.0945 26.2719 26.3905 26.5638 26.9583 27.1171 27.6859 27.8786 28.2677 28.7481 29.2318 29.3437 29.8665 30.6352 31.2106 31.3164 31.5330 31.5841 31.8711 31.9831 32.3104 32.6527 33.0671 33.1635 34.1610 34.6741 35.1844 36.7259 37.3756 37.9686 38.3800 39.9478 45.4833 46.7301 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O H O H O H H O H H O H H H 8.8653 0.5250 0.5255 0.4958 0.5363 0.5329 8.8915 0.5237 8.9097 0.4896 0.5245 0.4973 8.9066 0.5345 8.8590 0.5160 8.9045 0.5364 8.9426 0.5204 0.5259 8.8794 0.5280 0.5217 8.9238 0.5310 0.5364 0.5163 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 -0.8653 0.4750 0.4745 0.5042 0.4637 0.4671 -0.8915 0.4763 -0.9097 0.5104 0.4755 0.5027 -0.9066 0.4655 -0.8590 0.4840 -0.9045 0.4636 -0.9426 0.4796 0.4741 -0.8794 0.4720 0.4783 -0.9238 0.4690 0.4636 0.4837 1.6941 0.7587 0.7593 0.7734 0.7698 0.8034 1.7010 0.7594 1.6726 0.7625 0.7935 0.7731 1.6428 0.8046 1.7170 0.7505 1.6475 0.7694 1.6501 0.7974 0.8014 1.7072 0.7891 0.7573 1.6458 0.8081 0.7998 0.7508 1.6941 0.7587 0.7593 0.7734 0.7698 0.8034 1.7010 0.7594 1.6726 0.7625 0.7935 0.7731 1.6428 0.8046 1.7170 0.7505 1.6475 0.7694 1.6501 0.7974 0.8014 1.7072 0.7891 0.7573 1.6458 0.8081 0.7998 0.7508 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7599 0.7601 0.1613 0.5720 0.2004 0.7709 0.1313 0.6717 0.7567 0.6491 0.1280 0.5155 0.5238 0.2441 0.1402 0.2502 0.6738 0.1693 0.7512 0.7514 0.7705 0.1760 0.6335 0.6223 0.6916 0.7556 0.6397 0.7066 0 1 0 2 0 19 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 21 11 24 12 13 12 25 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010031802 -686.971829966172 -1.09034 0.91026 -0.18008 -0.27845 -0.37672 -0.65517 -1.38713 -0.29908 -1.68622 1.81797 4.62090 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6289,-.3304,-.2444;-1.0019,3.7049,1.7317;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.5219;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4135;-.972,.9058,-1.7404;-.7041,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4018,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; 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 596.8022123392 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 2.415e-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 0.053 sec Total time needed 0.060 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6289,-.3304,-.2444;-1.0019,3.7049,1.7317;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.5219;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4135;-.972,.9058,-1.7404;-.7041,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4018,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; 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 2013 GEPOL Volume 1059.4919 GEPOL Surface-area 856.6154 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -687.03768434 596.80221234 -1283.83989668 -2122.70169707 838.86180039 -0.13837794 -1369.66849525 682.63081091 2.00645572 44.999931353321 44.999931353321 89.999862706642 -45.135811661633 -4.024839972556 -49.160651634188 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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