Orca 5.0.2 RELEASE 1 2 11s6p2d1f 5s2p1d 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 1 2 2 2 1 2 2 1 2 2 1 2 2 63.9976 AuxInfo=1/0/N:1,5,4;8;11/E:(1,2);;/CRV:1.3,2.3,3.2;;/rA:13O3HHH2O3HHOHHOHH/rB:s1;s1;s1;s4;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName H_H2O_4_b_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 250 ENuc 140.7077397686 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 1.485e-03 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.016 sec 8 1 1 1 8 1 1 8 1 1 8 1 1 63.9976 AuxInfo=1/0/N:1,5,4;8;11/E:(1,2);;/CRV:1.3,2.3,3.2;;/rA:13O3HHH2O3HHOHHOHH/rB:s1;s1;s1;s4;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF TightPNO PAL8 maxcore 4096 63.9976 AuxInfo=1/0/N:1,5,4;8;11/E:(1,2);;/CRV:1.3,2.3,3.2;;/rA:13O3HHH2O3HHOHHOHH/rB:s1;s1;s1;s4;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; -304.63252972 140.70773977 -445.34026949 -692.54687715 247.20660766 -608.92676684 304.29423711 2.00111173 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -565.3918 -565.3339 -564.3469 -564.3395 -43.4039 -42.4902 -41.5994 -41.5423 -26.3372 -25.8601 -25.5607 -24.3980 -24.3915 -22.1679 -20.9519 -20.4456 -19.9563 -19.6743 -18.8023 -18.7515 -1.0246 -0.3538 0.3284 0.4277 1.7748 1.7862 3.7093 3.8613 5.2626 7.2983 7.5364 8.3083 9.4403 9.6998 10.3883 10.6234 11.3942 11.5469 11.9195 12.2694 12.5857 13.2903 13.4056 13.6686 13.8263 14.3878 14.5849 15.0119 15.5041 15.5431 16.3596 16.6162 18.5586 18.7174 19.3971 20.0880 20.1409 20.9002 21.5064 21.7681 22.2791 23.7486 27.8586 28.2698 28.4018 29.2755 29.3466 29.9085 30.2591 30.5184 31.1000 32.0700 32.8947 33.0643 33.5978 34.5465 36.0219 36.4353 42.0010 42.3272 46.3238 47.5186 49.3058 49.7262 50.3631 50.7082 51.1569 51.2500 51.4252 52.0587 52.3359 52.8394 54.0981 54.3283 54.9958 56.8440 57.2670 58.5476 59.7790 60.4276 61.1478 62.2279 63.0407 65.2647 65.7168 68.8029 70.2875 71.1201 72.3444 72.6471 76.2465 76.3981 80.2640 80.5664 84.0525 85.5796 86.4145 86.9306 87.5161 88.5808 89.0372 89.3538 89.9859 90.1832 90.7674 91.6267 91.7876 92.2620 92.3430 92.6690 94.2063 94.2555 94.4667 94.5919 95.4553 95.5034 96.1095 96.1379 96.2511 96.4352 96.9119 99.2025 99.6793 100.3364 101.2191 101.2540 102.6017 102.8755 102.9653 103.5035 104.1425 104.5515 104.8442 105.3200 105.8458 106.9549 107.2340 108.6046 109.3116 109.5767 110.4667 110.6001 111.4866 112.5263 113.7406 114.1466 114.9173 115.6269 115.7470 116.9471 117.1910 117.2915 117.9317 119.0396 120.5533 122.8941 123.1083 124.5501 125.9053 129.6173 129.8154 130.7909 130.8475 131.8099 135.3811 135.9702 136.3006 136.4070 136.9764 137.4224 137.9119 140.2597 140.3964 142.2046 144.3529 147.4005 149.0849 152.8158 164.0646 165.0088 168.8752 174.3738 174.9097 177.3985 180.4451 182.3965 183.0824 183.6904 183.7572 184.6347 184.7840 185.7353 186.0513 186.5273 186.9123 187.3500 188.3987 190.0775 190.5995 190.9165 191.0072 191.3214 192.4005 194.0764 194.4010 196.3550 196.5400 196.8438 198.0693 199.9420 201.4979 202.2628 205.3031 205.3994 206.6910 208.0532 208.1248 211.3435 212.7855 212.9954 214.4703 215.6029 217.4583 217.9898 223.1626 224.8026 1227.1239 1229.0870 1235.5174 1246.3739 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H -0.389741 0.284746 0.335269 0.359652 -0.393562 0.331841 0.285387 -0.478486 0.288540 0.284228 -0.479668 0.288144 0.283650 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 0.581267 -0.061431 -0.137587 -0.160881 0.574080 -0.138615 -0.062095 0.386657 -0.089524 -0.092162 0.382817 -0.089869 -0.092656 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 8.3897 0.7153 0.6647 0.6403 8.3936 0.6682 0.7146 8.4785 0.7115 0.7158 8.4797 0.7119 0.7164 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.3897 0.2847 0.3353 0.3597 -0.3936 0.3318 0.2854 -0.4785 0.2885 0.2842 -0.4797 0.2881 0.2836 2.1780 0.9749 0.9971 0.9963 2.1730 1.0005 0.9737 2.0369 0.9710 0.9737 2.0353 0.9713 0.9741 2.1780 0.9749 0.9971 0.9963 2.1730 1.0005 0.9737 2.0369 0.9710 0.9737 2.0353 0.9713 0.9741 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9495 0.8110 0.4890 0.1592 0.4780 0.8172 0.9490 0.1560 0.9518 0.9539 0.9524 0.9545 0 1 0 2 0 3 2 7 3 4 4 5 4 6 5 10 7 8 7 9 10 11 10 12 -304.632529724 -305.712868958 0.007731166 DLPNO BASED -0.031319399 -1.111658633 -305.712868958 -305.744188357 -305.744188356908 0.08435 -0.01109 0.07326 -0.07924 0.02064 -0.05860 0.12153 -0.07333 0.04820 0.10547 0.26810