Orca 3.0.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s1p 5s3p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 O C C C H H H H 1 2 2 2 3 3 3 3 52.0315 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 148 ENuc 102.4968894374 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 1.570e-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 0.002 sec Total time needed 0.008 sec Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 148 ENuc 102.7468247993 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 1.931e-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 0.002 sec Total time needed 0.008 sec 0 1 TPSS def2-TZVP TightSCF opt D3 COSMO(water) PAL NPROCS 12 END 52.0315 52.0315 52.0315 52.0315 52.0315 52.0315 52.0315 -192.033320000077 -192.035092971954 -192.035463154658 -192.035494958442 -192.035480489118 -192.035505904121 -192.035511456747 -192.035512431276 0 1 2 3 4 5 6 7 O C C C H H H H 0.050657 -0.131559 -0.196139 -0.267339 0.121108 0.149045 0.137049 0.137178 0 1 2 3 4 5 6 7 O C C C H H H H 8.3571 6.2704 6.1377 5.8619 0.8854 0.8399 0.8276 0.8201 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3571 -0.2704 -0.1377 0.1381 0.1146 0.1601 0.1724 0.1799 2.0902 3.9366 3.7853 4.0209 0.9575 0.9676 0.9601 0.9549 2.0902 3.9366 3.7853 4.0209 0.9575 0.9676 0.9601 0.9549 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.9780 1.8797 0.9354 0.9322 1.0137 0.9315 0.9433 0 3 1 2 1 6 1 7 2 3 2 5 3 4 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.357077 -0.270370 -0.137686 0.138148 0.114599 0.160077 0.172397 0.179912 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 -514.0325 -274.2828 -272.2802 -272.1532 -26.7506 -20.2094 -16.1751 -14.2936 -11.7919 -11.7481 -10.4667 -10.0508 -9.3696 -7.3431 -6.2371 -2.6419 0.2395 1.8331 1.8935 2.4940 3.3531 3.4450 4.6461 5.0942 5.1392 6.3397 6.5970 7.2685 7.8097 7.9570 8.3890 8.9418 10.7611 11.0717 11.4439 11.6950 12.1178 12.8676 13.1211 14.7707 14.8712 15.9149 16.6849 16.9107 17.4425 20.1554 20.7817 22.4804 22.5692 23.6266 24.6518 27.1173 27.6708 27.7319 30.0277 31.0132 32.3781 33.2058 33.9893 36.8395 36.9698 38.2842 40.1754 40.7790 40.7795 41.4172 42.5881 43.8491 45.4288 45.8475 46.8387 48.0645 49.4099 49.6464 51.0305 52.5393 54.7381 56.5345 58.0641 58.9116 59.8321 61.6965 63.0696 64.5051 66.5962 66.7145 68.3694 68.5930 69.3343 70.8292 71.5923 72.4324 72.8499 73.9203 75.1385 77.5651 78.5432 78.7078 80.0293 81.0987 81.8478 82.6873 83.0258 83.7822 84.9524 85.0705 86.2777 87.8775 88.4193 89.4799 90.1677 90.7543 93.0548 94.3751 95.5026 95.7447 97.4484 99.8222 103.3167 103.6153 108.0371 111.3940 111.9881 114.0778 115.7598 119.2465 121.8525 124.4668 126.1451 127.1464 131.4478 138.5952 140.5344 140.9946 150.0933 153.4609 163.4938 170.2806 170.6551 173.2573 173.8170 183.4418 187.8715 189.9659 598.5655 614.9623 618.6378 1188.6653 52.0315 rsolv 1.3000 routf 0.8500 disex 10.0000 nppa 1082 nspa 92 O C H 1.7200 2.0000 1.3000 Epsilon 80.4000 Refractive Index 1.3300 Potential Evaluation ANALYTIC Initializing COSMO package done Setting COSMO radii done Setting atoms and making cavity USING 1082 GRID Cholesky decomposition of A done -192.02750210 102.49688944 -294.52439154 -0.01102022 -462.38556429 167.86117275 -383.25618150 191.22867940 2.00417732 15.000009441432 15.000009441432 30.000018882865 -25.386202319340 -0.975516991412 -26.361719310752 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 -513.9215 -274.1720 -272.5142 -272.2454 -26.5731 -20.2491 -16.2763 -14.3075 -11.7775 -11.7172 -10.2928 -10.0008 -9.5271 -7.2755 -6.2100 -2.7689 0.2197 1.7766 1.8704 2.5038 3.4251 3.4548 4.6530 5.0949 5.1636 6.2994 6.6239 7.2834 7.7008 8.2361 8.3709 9.0694 10.7448 11.1251 11.3393 11.5303 12.0124 12.8767 13.1821 14.5942 14.9998 15.6777 16.7265 16.7728 17.2983 20.1011 20.9066 22.6469 22.7433 23.6210 24.4459 26.9256 27.6698 27.7598 30.2327 30.8531 32.2874 32.9149 34.0731 36.7478 36.7729 38.3311 40.3718 40.7981 40.8450 41.3710 42.7981 43.8634 45.5784 45.9845 46.5919 48.2822 49.1419 49.8707 51.1607 52.6361 54.8733 56.5431 57.9423 58.6781 59.5239 61.6576 63.0405 64.2674 66.4755 66.7788 67.9377 68.5838 69.5202 70.8950 71.5328 72.3238 73.0963 73.9032 75.1588 77.2642 78.6996 78.7563 79.4749 80.9889 82.0744 82.8397 83.1206 83.6754 84.7666 84.9924 85.9871 88.0305 88.5273 89.5150 90.3235 90.6301 92.8487 94.6745 95.2375 95.3074 97.4949 99.6681 104.1494 104.2508 108.6012 111.5464 112.2552 113.5687 115.6942 117.8866 121.7144 123.6245 126.5169 126.9792 131.3261 137.3550 140.6073 141.1766 150.0545 153.2163 163.2619 169.8955 170.8043 173.4340 173.8433 183.5261 188.0052 189.8800 598.8560 612.8282 619.1374 1188.8424 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.376920 -0.270190 -0.120686 0.130387 0.111251 0.164581 0.175027 0.186549 0 1 2 3 4 5 6 7 O C C C H H H H 0.035573 -0.111757 -0.191762 -0.282849 0.124230 0.151528 0.136317 0.138719 0 1 2 3 4 5 6 7 O C C C H H H H 8.3769 6.2702 6.1207 5.8696 0.8887 0.8354 0.8250 0.8135 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3769 -0.2702 -0.1207 0.1304 0.1113 0.1646 0.1750 0.1865 2.0695 3.9183 3.7477 4.0455 0.9601 0.9688 0.9614 0.9536 2.0695 3.9183 3.7477 4.0455 0.9601 0.9688 0.9614 0.9536 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1083 1.9459 1.8253 0.9383 0.9332 1.0509 0.9316 0.9507 0 1 0 3 1 2 1 6 1 7 2 3 2 5 3 4 -0.005842657 -192.035512466095 4.46695 -2.66580 1.80115 0.72698 -0.37596 0.35103 -0.00025 0.00001 -0.00024 1.83504 4.66430