Orca 3.0.1 RELEASE 1 2 3 4 7s4p1d 4s1p 7s4p1d 7s4p1d 3s2p1d 2s1p 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H F O H 1 1 1 1 1 1 2 2 2 2 3 4 2 107.06200319999999 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 447 IntName run HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 137 ENuc 339.9829171884 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.518e-04 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.011 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 447 IntName run HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 137 ENuc 340.2165544923 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.714e-04 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 0.003 sec Total time needed 0.009 sec 0 1 BP86 def2-SVP TightSCF Opt PAL NPROCS 8 END elprop Dipole True Quadrupole True 107.06200319999999 107.06200319999999 107.06200319999999 107.06200319999999 107.06200319999999 107.06200319999999 -406.407386604948 -406.410967186088 -406.412597548116 -406.413467693220 -406.413908164756 -406.413951736733 -406.413955336506 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H F O H 0.057994 -0.053288 -0.058587 0.043076 -0.040642 -0.053612 0.041711 0.035577 0.042508 0.043239 -0.052822 -0.089477 0.084324 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H F O H 5.7177 6.0820 6.0501 5.8345 6.0209 6.0947 0.9881 1.0047 0.9930 0.9828 9.1689 8.2445 0.8182 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 9.0000 8.0000 1.0000 0.2823 -0.0820 -0.0501 0.1655 -0.0209 -0.0947 0.0119 -0.0047 0.0070 0.0172 -0.1689 -0.2445 0.1818 3.8817 3.8015 3.7988 3.9391 3.8088 3.7961 0.9918 0.9940 0.9954 0.9919 1.2144 2.1777 1.0063 3.8817 3.8015 3.7988 3.9391 3.8088 3.7961 0.9918 0.9940 0.9954 0.9919 1.2144 2.1777 1.0063 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.3456 1.3409 1.1050 1.3362 0.9769 1.3456 0.9831 1.3683 1.0969 1.3384 0.9845 0.9818 0.9685 0 1 0 5 0 10 1 2 1 6 2 3 2 7 3 4 3 11 4 5 4 8 5 9 11 12 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H F O H 0.282314 -0.082027 -0.050059 0.165540 -0.020864 -0.094672 0.011886 -0.004727 0.007020 0.017171 -0.168929 -0.244479 0.181828 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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59.8322 59.9959 61.2258 61.5831 63.6887 66.6685 68.1074 68.1723 69.0117 71.2053 73.5460 74.7105 75.0353 75.6589 77.8198 79.0211 81.1222 81.5217 82.3550 84.3655 86.8349 87.3210 93.3595 94.0154 99.1810 102.8442 107.06200319999999 -406.40738660 339.98291719 -746.39030379 -1228.16589936 481.77559557 -808.88708772 402.47970112 2.00975872 28.999984575985 28.999984575985 57.999969151970 -51.244264601966 -2.141590380026 -53.385854981993 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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-12.1373 -10.9978 -10.9732 -10.5781 -10.3468 -9.9429 -9.7491 -8.8003 -8.1962 -7.9123 -6.5524 -5.3532 -1.4378 -0.6877 0.5184 1.0761 2.1300 2.8085 2.8482 3.3073 3.4504 4.8206 6.0240 7.1560 7.2602 7.5831 8.4356 9.1039 10.0192 11.3297 11.3343 11.6485 11.9366 12.6424 12.8691 13.2263 13.4680 13.8054 14.7341 14.7870 15.2798 15.7053 16.7548 17.2852 17.3774 17.6671 18.1405 18.9916 19.2120 19.4885 20.5399 22.5223 24.0408 24.4382 24.7737 27.1127 27.8685 29.7045 31.3407 31.5897 31.7946 32.0500 32.5412 32.8431 33.1249 35.0766 37.7741 38.0936 39.0846 39.9163 40.6678 43.0659 43.4346 44.4585 44.9576 45.0727 45.2747 45.4083 46.6230 47.0065 47.4637 48.2725 48.5732 49.3516 51.2790 51.3750 53.8438 53.9494 55.0574 55.8112 56.2200 56.9551 58.3479 59.0457 59.4177 59.7670 61.1612 61.6451 63.3031 66.8728 68.1837 68.2232 68.2516 71.1425 74.0807 74.4212 75.0986 75.8699 76.3322 78.2171 81.2349 81.7155 82.2511 85.0920 87.3576 88.5390 92.3518 94.0464 99.7935 102.8591 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C 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