Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H C H C C H H H H H H 1 1 2 2 3 3 4 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 4 4 5 5 5 5 5 5 336.30809999999985 AuxInfo=1/0/N:36,37,8,34,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:43nS1S1N4N4O1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHCHCCHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s3;s4;s4;s7;s18;s15;s13;s12;s4;s3;s8;s8;s8;s34;s34;s34;s37;s37;s37;s36;s36;s36;/rC:3.7795,-1.767,-4.1919;-5.6744,.4101,-1.4465;.3267,-3.8352,-1.2361;-1.0895,1.5363,.144;1.2051,.8632,-.9843;-2.2224,-3.0045,-.8681;-.2157,-1.3895,.2613;.4169,-.8072,1.5315;-1.5437,-.8366,-.192;-2.483,-1.8109,-.7113;-1.9564,.4466,-.2185;-3.7259,-1.3492,-1.0539;-3.2002,.8176,-.6055;-4.1529,-.0605,-1.0177;1.9164,-2.7028,-2.5615;2.6478,-1.642,-2.9993;1.0169,-2.611,-1.556;2.3477,-.4756,-2.3699;.7478,-1.4662,-.8947;1.4172,-.2839,-1.3817;.372,-4.519,-1.9977;-.6983,-3.6153,-1.0523;-.1096,1.3325,-.24;-1.4037,2.4291,-.2514;-.4537,-2.4152,.5415;2.8335,.3549,-2.6934;2.0845,-3.5948,-3.0161;-3.4682,1.7967,-.5815;-4.3869,-2.0433,-1.3875;-1.0355,1.6567,1.1627;.7239,-4.2808,-.3993;.7877,.2083,1.3887;1.3059,-1.4175,1.7252;-.4818,-.8576,2.767;-1.348,-.2026,2.6053;.2907,-.3131,3.9591;-1.0063,-2.257,3.0542;-1.6856,-2.6183,2.2771;-1.5611,-2.2695,3.9961;-.1821,-2.973,3.1429;.668,.6949,3.7635;1.1492,-.952,4.1917;-.3427,-.268,4.849; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4311 RIJ-COSX (HFX calculated with COS-X)) on IntName 3o-f-cation_methanol__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 186 Dim 717 ENuc 2383.6852184350 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 3.930e-07 Time for diagonalization 0.075 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.122 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 336.30809999999985 AuxInfo=1/0/N:36,37,8,34,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:43nS1S1N4N4O1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHCHCCHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s3;s4;s4;s7;s18;s15;s13;s12;s4;s3;s8;s8;s8;s34;s34;s34;s37;s37;s37;s36;s36;s36;/rC:3.7795,-1.767,-4.1919;-5.6744,.4101,-1.4465;.3267,-3.8352,-1.2361;-1.0895,1.5363,.144;1.2051,.8632,-.9843;-2.2224,-3.0045,-.8681;-.2157,-1.3895,.2613;.4169,-.8072,1.5315;-1.5437,-.8366,-.192;-2.483,-1.8109,-.7113;-1.9564,.4466,-.2185;-3.7259,-1.3492,-1.0539;-3.2002,.8176,-.6055;-4.1529,-.0605,-1.0177;1.9164,-2.7028,-2.5615;2.6478,-1.642,-2.9993;1.0169,-2.611,-1.556;2.3477,-.4756,-2.3699;.7478,-1.4662,-.8947;1.4172,-.2839,-1.3817;.372,-4.519,-1.9977;-.6983,-3.6153,-1.0523;-.1096,1.3325,-.24;-1.4037,2.4291,-.2514;-.4537,-2.4152,.5415;2.8335,.3549,-2.6934;2.0845,-3.5948,-3.0161;-3.4682,1.7967,-.5815;-4.3869,-2.0433,-1.3875;-1.0355,1.6567,1.1627;.7239,-4.2808,-.3993;.7877,.2083,1.3887;1.3059,-1.4175,1.7252;-.4818,-.8576,2.767;-1.348,-.2026,2.6053;.2907,-.3131,3.9591;-1.0063,-2.257,3.0542;-1.6856,-2.6183,2.2771;-1.5611,-2.2695,3.9961;-.1821,-2.973,3.1429;.668,.6949,3.7635;1.1492,-.952,4.1917;-.3427,-.268,4.849; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 1.5200 1.8500 1.2000 Solvent: METHANOL Soln 1.3288 Soln25 1.3265 Sola 0.4300 Solb 0.4700 Solg 31.7700 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2322 GEPOL Volume 2570.8074 GEPOL Surface-area 1353.4957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1781.34037931 2383.68521843 -4165.02559774 -7128.26476260 2963.23916486 -0.37988521 -3555.78827145 1774.44789214 2.00388430 93.000103570551 93.000103570551 186.000207141101 -134.850718157216 -6.504190808867 -141.354908966083 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 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41.9371 42.0733 42.2588 42.4069 42.5859 42.7786 43.0154 43.1819 43.2130 43.5890 43.8331 44.0161 44.1124 44.2958 44.4638 44.7394 44.7936 44.9741 45.1024 45.2524 45.4180 45.5506 45.9439 46.1005 46.3196 46.4916 46.5589 46.7992 46.9259 46.9903 47.3652 47.5393 47.7291 47.8733 48.0736 48.2674 48.4160 48.4921 48.9065 49.0879 49.1810 49.3370 49.5437 49.7926 50.0245 50.0847 50.2472 50.5885 50.7230 51.0129 51.2909 51.3562 51.7746 51.8319 51.9927 52.1282 52.2591 52.4797 52.4873 52.6936 52.9756 53.1841 53.2706 53.6838 53.8132 54.0174 54.0806 54.2238 54.4659 54.6599 54.9548 55.1569 55.4872 55.6484 55.7783 56.0161 56.3729 56.4048 56.4992 56.7727 56.9443 57.0088 57.1293 57.2344 57.4627 57.6338 57.8377 58.1166 58.3854 58.6466 58.7138 59.0577 59.1501 59.3159 59.5746 59.7248 59.7952 60.0123 60.3352 60.3804 60.7806 60.9033 61.2143 61.3855 61.7475 61.8428 62.0569 62.1185 62.4233 62.6085 62.7683 62.9500 63.0779 63.3647 63.3998 63.6499 63.7883 64.1055 64.3144 64.5021 64.9637 65.4325 65.5542 65.6486 66.0215 66.1652 66.1971 66.4411 66.6358 66.7715 66.8988 67.1908 67.4679 67.6336 67.7554 67.8992 68.0480 68.1454 68.2280 68.5592 68.8051 69.0066 69.1927 69.2967 69.4751 69.6358 69.7883 70.0593 70.4412 70.6532 70.7511 70.9314 71.1565 71.2152 71.4402 71.6646 71.9835 72.4309 72.5401 73.0384 73.4877 73.6824 73.9418 74.1711 74.3886 75.1668 75.3764 75.8186 76.4124 76.7850 77.6011 77.8164 78.5152 79.1715 79.3318 79.5744 80.2484 80.6900 81.1607 81.4369 81.8616 82.2642 82.7136 83.3431 83.4164 84.4296 84.8762 85.3972 86.2152 86.9148 87.2654 88.4944 88.8027 88.8588 89.5359 90.5885 90.7479 92.5585 93.4976 94.0786 94.4615 94.6592 94.6957 95.7529 96.9985 97.3316 97.9367 98.3411 98.7671 100.2597 100.4672 101.6823 103.8621 105.2152 106.5865 108.0777 110.5013 112.7050 125.3428 131.5733 140.1180 2.0000000 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H C H C C H H H H H H 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0.001429 -0.003287 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H H C H C C H H H H H H 16.2162 16.2327 7.6598 7.7719 9.0105 9.0157 4.8305 4.9587 5.4422 5.2531 5.0900 7.4965 7.4464 5.5678 7.4601 5.5946 5.2528 7.4921 5.1755 5.4127 0.6977 0.7611 0.6985 0.7008 1.6832 0.9547 0.9917 1.0035 0.9561 0.5687 0.6194 1.6795 1.2427 6.9955 1.5487 4.8906 4.7629 1.1014 1.3644 1.0519 1.1458 1.0586 1.1424 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2162 -0.2327 -0.6598 -0.7719 -1.0105 -1.0157 1.1695 1.0413 0.5578 0.7469 0.9100 -0.4965 -0.4464 0.4322 -0.4601 0.4054 0.7472 -0.4921 0.8245 0.5873 0.3023 0.2389 0.3015 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0.1469 0.1482 0.2243 -0.1402 -0.1808 -0.1098 -0.1652 -0.1935 0.1570 0.1797 -0.1131 -0.3339 0.1226 0.1287 1.5798 1.3769 0.1243 0.1750 0.3993 0.2052 0.4584 0.1931 -0.1828 0.6625 0.7269 0.6848 0.7113 0.7152 0.6493 -0.1825 -0.1213 -0.1409 -0.1125 -0.1100 0 15 1 10 1 13 2 5 2 6 2 9 2 14 2 16 2 18 2 19 2 20 2 21 2 30 3 4 3 6 3 7 3 8 3 9 3 10 3 12 3 19 3 22 3 23 3 29 3 31 4 6 4 8 4 10 4 16 4 18 4 19 5 8 5 9 5 24 6 7 6 8 6 9 6 10 6 12 6 14 6 16 6 17 6 18 6 19 6 22 6 24 6 29 6 31 6 32 6 33 6 36 6 39 7 29 7 31 7 32 7 33 7 34 7 39 7 41 8 9 8 10 8 11 8 12 8 16 8 18 8 19 8 22 8 24 8 27 8 28 8 29 8 31 8 34 8 36 9 10 9 11 9 12 9 13 9 16 9 18 9 19 9 21 9 28 9 36 9 37 10 11 10 12 10 19 10 22 10 27 10 29 10 31 10 32 11 12 11 13 11 28 12 13 12 27 13 27 13 28 14 15 14 16 14 18 14 19 14 26 15 17 15 18 15 19 15 25 15 26 16 17 16 18 16 19 16 21 16 24 16 26 16 30 17 19 17 25 18 19 18 21 18 24 18 25 18 26 18 30 18 31 18 32 18 33 18 37 19 25 19 31 21 24 24 33 24 36 31 32 31 33 32 33 33 35 33 36 33 37 33 38 33 39 33 40 33 41 33 42 35 36 35 40 35 41 35 42 36 37 36 38 36 39 36 41 37 39 38 39 40 42 41 42 SINGLET 1 0.137912 90 90 90 90 91 91 a a a a a a 93 94 95 96 93 95 a a a a a a 0.209854 0.074169 0.119218 0.171193 0.328319 0.084092 0.45809858 0.27233929 0.34527990 0.41375473 -0.57299168 -0.28998671 2 0.138135 90 90 91 91 91 91 a a a a a a 93 95 93 94 95 96 a a a a a a 0.316198 0.078712 0.201131 0.104358 0.011519 0.270684 -0.56231452 -0.28055572 -0.44847673 0.32304515 -0.10732678 0.52027293 3 0.149314 89 92 92 a a a 94 93 95 a a a 0.095458 0.834121 0.025661 -0.30896252 -0.91330224 0.16019192 4 0.152844 89 89 92 92 a a a a 93 95 94 96 a a a a 0.233669 0.044558 0.663082 0.018767 -0.48339291 0.21108661 -0.81429850 0.13699281 5 0.154161 90 90 90 90 91 91 91 91 a a a a a a a a 93 94 95 96 93 94 95 96 a a a a a a a a 0.113761 0.253405 0.328371 0.069452 0.029125 0.086712 0.080375 0.023170 -0.33728478 -0.50339317 0.57303641 0.26353665 0.17066192 0.29446843 -0.28350477 -0.15221739 6 0.155249 90 90 90 90 91 91 91 91 a a a a a a a a 93 94 95 96 93 94 95 96 a a a a a a a a 0.013671 0.078328 0.031314 0.068261 0.077553 0.296467 0.176507 0.248551 0.11692421 -0.27987153 -0.17695871 0.26126725 0.27848263 -0.54448774 -0.42012773 0.49854931 7 0.160814 89 89 89 92 92 a a a a a 93 94 95 93 94 a a a a a 0.625378 0.036023 0.018605 0.013385 0.274738 -0.79080838 -0.18979708 0.13640132 0.11569463 0.52415440 8 0.162886 89 89 92 92 92 a a a a a 93 94 93 94 95 a a a a a 0.032328 0.786032 0.105545 0.016743 0.023739 0.17980072 -0.88658422 0.32487683 -0.12939521 0.15407514 9 0.167131 90 90 90 90 91 91 91 91 a a a a a a a a 93 94 95 96 93 94 95 96 a a a a a a a a 0.094705 0.089921 0.011409 0.013275 0.281329 0.410337 0.027909 0.066802 0.30774142 0.29986763 -0.10681255 0.11521679 0.53040446 0.64057550 -0.16705877 0.25846046 10 0.167929 90 90 90 90 91 91 91 a a a a a a a 93 94 95 96 93 94 95 a a a a a a a 0.232367 0.491674 0.064795 0.019602 0.068929 0.092608 0.017751 0.48204507 -0.70119495 -0.25454821 -0.14000753 -0.26254387 0.30431494 0.13323151 11 0.176015 88 89 92 92 a a a a 93 94 95 96 a a a a 0.010053 0.052010 0.856639 0.021483 -0.10026246 0.22805731 0.92554821 -0.14656957 12 0.183138 89 92 92 a a a 95 95 96 a a a 0.221313 0.022190 0.731323 -0.47043912 0.14896464 0.85517410 13 0.186557 90 90 91 91 a a a a 95 96 95 96 a a a a 0.136909 0.069353 0.542895 0.222916 0.37001281 0.26334969 0.73681380 0.47213980 14 0.187337 89 89 89 92 92 a a a a a 93 95 96 94 96 a a a a a 0.055527 0.633047 0.029894 0.014344 0.169171 -0.23564099 -0.79564236 -0.17290021 -0.11976846 -0.41130395 15 0.188174 89 90 90 91 91 a a a a a 96 95 96 95 96 a a a a a 0.070555 0.194261 0.525964 0.037679 0.141163 -0.26562220 -0.44075024 0.72523401 0.19411112 -0.37571646 16 0.188499 88 89 89 90 90 91 92 a a a a a a a 93 95 96 95 96 95 95 a a a a a a a 0.013900 0.024921 0.815127 0.012246 0.041063 0.012930 0.020458 0.11789677 0.15786233 -0.90284402 0.11066250 -0.20263987 -0.11371126 0.14303292 17 0.201557 82 82 82 84 85 85 85 86 86 88 a a a a a a a a a a 93 94 95 93 93 94 95 93 94 93 a a a a a a a a a a 0.054313 0.074901 0.026080 0.026584 0.122392 0.115387 0.029071 0.029176 0.067517 0.370728 -0.23305101 -0.27368075 0.16149168 -0.16304628 0.34984603 0.33968710 -0.17050341 -0.17080939 -0.25983988 0.60887415 18 0.202799 82 82 82 83 83 84 84 84 84 85 85 85 86 86 86 87 88 a a a a a a a a a a a a a a a a a 93 94 95 93 94 93 94 95 96 93 94 95 93 94 95 93 93 a a a a a a a a a a a a a a a a a 0.022907 0.022982 0.010119 0.018696 0.024119 0.113242 0.280688 0.034718 0.028453 0.055816 0.026772 0.013933 0.113849 0.014587 0.024023 0.028402 0.104598 0.15135011 0.15159829 -0.10059442 -0.13673243 0.15530149 -0.33651468 0.52980001 0.18632668 -0.16868146 -0.23625330 -0.16362038 0.11803603 0.33741534 -0.12077695 -0.15499270 0.16852989 0.32341653 19 0.203855 82 82 82 83 84 84 84 84 85 85 86 87 87 88 a a a a a a a a a a a a a a 93 94 95 94 93 94 95 96 93 94 94 93 94 93 a a a a a a a a a a a a a a 0.021970 0.023076 0.010167 0.015140 0.102415 0.084738 0.038689 0.013898 0.032559 0.046533 0.066541 0.028368 0.042460 0.391199 -0.14822198 -0.15190793 0.10083020 0.12304411 -0.32002286 0.29109723 0.19669632 -0.11788923 0.18044206 0.21571592 -0.25795632 -0.16842850 -0.20605835 -0.62545928 20 0.205634 87 88 88 a a a 93 93 94 a a a 0.811101 0.014278 0.104802 -0.90061136 0.11949003 -0.32373078 21 0.211524 79 87 87 88 88 a a a a a 96 93 95 94 96 a a a a a 0.010427 0.062733 0.021335 0.793778 0.013449 0.10211322 0.25046480 0.14606420 -0.89094246 -0.11597122 22 0.214400 87 88 89 89 92 92 a a a a a a 94 95 98 99 97 100 a a a a a a 0.169628 0.023872 0.087136 0.016134 0.633533 0.016452 -0.41185885 0.15450614 0.29518781 -0.12701960 0.79594804 0.12826413 23 0.214455 87 87 88 89 92 a a a a a 94 96 95 98 97 a a a a a 0.597790 0.028998 0.078167 0.022744 0.182498 0.77316906 0.17028897 -0.27958385 0.15081154 0.42719744 24 0.216694 90 90 90 90 91 91 91 91 91 a a a a a a a a a 97 98 99 100 97 98 99 100 103 a a a a a a a a a 0.032744 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