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;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName H_H2O_4_a_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 250 ENuc 143.2667278448 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 1.248e-03 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.025 sec 8 1 1 1 8 1 1 8 1 1 8 1 1 63.9976 AuxInfo=1/0/N:1;5;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;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;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; -304.64283795 143.26672784 -447.90956579 -697.59332234 249.68375655 -608.95109243 304.30825449 2.00109949 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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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 -565.8544 -564.5933 -564.5933 -564.5921 -43.7431 -41.9107 -41.9098 -41.7476 -26.4136 -26.4131 -24.6666 -24.6496 -24.6486 -22.0909 -20.7419 -20.7406 -20.5239 -19.0793 -19.0442 -19.0428 -0.9510 -0.2506 -0.2504 1.5295 1.6623 1.6636 2.6852 4.6648 4.6696 6.8851 8.4956 8.5015 9.2878 9.2962 10.0114 11.3081 11.3104 11.3112 11.9777 12.4741 12.4745 13.2124 13.4836 13.4878 13.9373 14.4433 14.4438 15.3446 15.4395 15.4400 16.8916 18.2330 18.2449 18.7965 19.3559 19.3599 19.8078 20.9130 20.9209 21.2600 23.1591 23.1824 27.8512 28.6498 28.6535 29.1499 29.1566 29.9704 30.1813 30.9381 32.0838 32.0888 33.0096 33.0183 33.2637 36.0013 36.0110 36.0598 40.4872 43.8609 43.8750 48.6605 48.6701 49.9156 50.0332 50.0573 50.9890 50.9967 51.1278 51.4080 51.5486 51.5512 52.6143 54.2814 54.2951 56.7085 57.8969 57.9118 58.0657 60.9688 60.9771 61.5521 63.2309 63.2372 67.0550 70.0696 70.0806 70.6004 71.5465 71.5655 76.1586 76.3674 76.3813 81.3309 85.9400 85.9476 85.9519 87.5078 87.7209 87.7286 89.1348 89.1430 90.2591 91.3100 91.3244 91.3905 92.1183 92.1214 92.1272 92.9285 93.7223 93.7256 94.7739 95.0594 95.0628 95.2294 95.8822 95.9427 95.9434 97.5634 97.5676 98.7129 98.7782 98.7842 100.8002 102.3906 102.3928 102.8703 103.0684 103.0710 104.2507 104.2632 105.0061 105.4557 105.4601 105.9304 107.3144 109.0836 109.0865 110.1849 110.4635 110.4701 112.4863 114.0777 114.0907 114.8964 114.9085 115.3433 115.9324 116.5928 116.5964 117.3293 118.0717 118.0792 118.4400 120.9855 121.0114 123.3856 127.9298 130.3324 130.3489 130.5907 130.6142 130.6932 134.9375 134.9595 135.7974 137.2994 137.3130 137.9839 139.8844 139.9084 140.2190 140.4191 140.4539 146.0825 150.0403 150.0531 165.4528 165.4872 166.7159 174.3816 174.6080 174.6328 176.0975 182.0970 182.1102 183.5400 183.5427 183.6024 184.2912 184.8825 184.8943 186.1260 186.7881 186.8047 188.7387 188.7529 188.8080 190.7174 190.7214 191.3316 194.4760 194.6119 194.6170 196.5258 196.8575 196.8656 198.8790 198.8878 202.4780 203.0999 203.1109 205.3722 207.6626 207.6687 207.8900 212.7771 213.2059 213.2158 214.0145 214.0297 216.3080 218.8490 218.8583 224.1754 1226.1409 1230.9395 1230.9507 1245.8831 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 -0.351025 0.342444 0.342524 0.342483 -0.467737 0.290512 0.284981 -0.467587 0.285019 0.290495 -0.467464 0.284949 0.290405 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 0.689931 -0.126439 -0.126551 -0.126387 0.404458 -0.085716 -0.089107 0.404742 -0.089062 -0.085679 0.404580 -0.089092 -0.085677 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 8.3510 0.6576 0.6575 0.6575 8.4677 0.7095 0.7150 8.4676 0.7150 0.7095 8.4675 0.7151 0.7096 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 -0.3510 0.3424 0.3425 0.3425 -0.4677 0.2905 0.2850 -0.4676 0.2850 0.2905 -0.4675 0.2849 0.2904 2.2548 0.9951 0.9950 0.9950 2.0561 0.9702 0.9738 2.0563 0.9738 0.9702 2.0564 0.9738 0.9703 2.2548 0.9951 0.9950 0.9950 2.0561 0.9702 0.9738 2.0563 0.9738 0.9702 2.0564 0.9738 0.9703 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7832 0.7831 0.7834 0.1820 0.1820 0.1817 0.9507 0.9535 0.9535 0.9507 0.9536 0.9508 0 1 0 2 0 3 1 10 2 7 3 4 4 5 4 6 7 8 7 9 10 11 10 12 -304.642837946 -305.719917737 0.007633634 DLPNO BASED -0.030728930 -1.107808722 -305.719917737 -305.750646667 -305.750646667214 0.03744 -0.01279 0.02465 0.10007 -0.03374 0.06633 0.49593 -0.16640 0.32952 0.33703 0.85667