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 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 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 0.007 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 0.009 sec 0 1 BP86 def2-TZVP TightSCF PAL NPROCS 12 END tddft nroots 10 tda false maxdim 64 52.0315 -191.99022063 102.49688944 -294.48711007 -462.25493860 167.76782854 -383.20142250 191.21120187 2.00407413 15.000009593028 15.000009593028 30.000019186056 -25.244074997400 -1.064881414916 -26.308956412316 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 -510.8620 -271.8533 -270.1621 -270.0487 -26.2162 -20.1716 -16.1312 -14.3332 -11.9139 -11.8375 -10.4080 -10.0453 -9.6045 -7.6404 -6.1147 -3.0102 -0.2925 1.0441 1.2330 2.1745 2.7198 3.1217 4.0233 4.6310 4.6310 5.7688 6.2654 6.6669 7.3010 7.5712 7.9627 9.0220 10.1727 10.5954 10.8733 11.2548 11.5096 12.3961 12.6737 14.1185 14.2642 15.2365 16.3259 16.3266 16.9718 19.1573 20.4405 21.6497 21.8490 22.8471 23.8079 26.2294 26.8029 26.8443 28.9560 29.9151 31.1743 32.0980 32.9560 35.7258 36.0760 37.3114 38.9651 39.4242 39.5481 40.2146 41.2162 42.3950 44.0520 44.2821 45.0152 46.4136 47.3086 48.1928 50.0269 50.9435 53.1028 55.1451 56.2659 56.8626 58.1494 59.6128 60.9422 62.3276 64.5236 65.1883 66.5026 67.0261 67.0995 68.9056 69.2751 70.9496 70.9828 71.8471 73.2634 75.7087 76.5134 77.0498 77.9321 79.0317 79.7071 80.8144 81.1175 81.7810 82.6501 83.0351 83.9523 85.4010 86.1015 86.7557 87.7623 88.5274 90.8484 91.5566 93.0295 93.2516 94.7077 97.2903 100.8211 100.9454 104.9444 108.3227 108.6271 110.6349 113.2756 116.3469 118.3400 120.8220 123.1793 124.2614 128.1399 133.4238 137.6572 138.0509 147.1187 150.3165 160.9804 167.7079 168.4071 170.4858 171.2866 180.7036 184.9125 187.3917 592.3573 608.7925 612.4319 1179.3345 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.249370 -0.274302 -0.070042 0.091008 0.072655 0.144354 0.138546 0.147152 0 1 2 3 4 5 6 7 O C C C H H H H 0.119743 -0.159457 -0.191865 -0.287349 0.109477 0.148286 0.130569 0.130596 0 1 2 3 4 5 6 7 O C C C H H H H 8.2494 6.2743 6.0700 5.9090 0.9273 0.8556 0.8615 0.8528 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.2494 -0.2743 -0.0700 0.0910 0.0727 0.1444 0.1385 0.1472 2.1924 3.9072 3.6414 4.0701 0.9598 0.9760 0.9746 0.9693 2.1924 3.9072 3.6414 4.0701 0.9598 0.9760 0.9746 0.9693 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 2.0622 1.8114 0.9525 0.9474 0.9681 0.9364 0.9432 0 3 1 2 1 6 1 7 2 3 2 5 3 4 -191.869411112474 4.49224 -3.27720 1.21504 0.72394 -0.47777 0.24617 0.00000 0.00000 0.00000 1.23973 3.15115