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 S S N N O O C C C S 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 H 1 1 2 2 3 3 4 4 4 1 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 5 368.3730999999999 AuxInfo=1/0/N:9,8,12,11,7,13,23,15,21,14,24,18,20,4,3,17,19,16,22,6,5,2,1,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:38nS1S1N4N4O1O1CC3C3SC3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s9;s10s11;s7;s6s13;s4s13;s14;s15;s2s16s17;;s1s19;s3s19;s20;s7s21;s5s22s23;s3;s3;s4;s4;s7;s8;s9;s22;s19;s17;s16;s4;s3;s12;/rC:3.649,-1.855,-4.1372;-5.6327,.4799,-1.274;.3064,-3.8565,-1.012;-1.0346,1.5445,.3277;1.2125,.8383,-.8705;-2.2227,-2.9782,-.6904;-.1963,-1.368,.4306;2.0836,-.0691,3.1153;1.8048,-.5812,1.8842;.6617,.2436,3.9984;.4102,-.7194,1.6536;-.3304,-.3102,2.7295;-1.5239,-.8164,-.0238;-2.4704,-1.7812,-.5406;-1.9172,.4737,-.0447;-3.7059,-1.303,-.8857;-3.1551,.8591,-.4306;-4.1177,-.0086,-.8465;1.8512,-2.755,-2.4162;2.5675,-1.7033,-2.9035;.9923,-2.6443,-1.3798;2.295,-.5242,-2.2843;.7494,-1.4841,-.735;1.4033,-.3123,-1.2658;.363,-4.5754,-1.7397;-.7212,-3.6287,-.8464;-.0644,1.3345,-.0745;-1.3453,2.4509,-.038;-.4345,-2.3827,.7596;3.0534,.1449,3.5421;2.5757,-.8554,1.1754;2.7707,.2991,-2.6401;1.9944,-3.6553,-2.8636;-3.4114,1.8413,-.4022;-4.3764,-1.9885,-1.2183;-.9514,1.6251,1.3495;.6971,-4.2609,-.1513;-1.4055,-.3339,2.8493; 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 4213 RIJ-COSX (HFX calculated with COS-X)) on IntName 3j-f-cation_methanol__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 196 Dim 690 ENuc 2599.4358765455 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 4.027e-07 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.142 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 1,2,3,4,5,6,7,8,9,10 368.3730999999999 AuxInfo=1/0/N:9,8,12,11,7,13,23,15,21,14,24,18,20,4,3,17,19,16,22,6,5,2,1,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:38nS1S1N4N4O1O1CC3C3SC3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s9;s10s11;s7;s6s13;s4s13;s14;s15;s2s16s17;;s1s19;s3s19;s20;s7s21;s5s22s23;s3;s3;s4;s4;s7;s8;s9;s22;s19;s17;s16;s4;s3;s12;/rC:3.649,-1.855,-4.1372;-5.6327,.4799,-1.274;.3064,-3.8565,-1.012;-1.0346,1.5445,.3277;1.2125,.8383,-.8705;-2.2227,-2.9782,-.6904;-.1963,-1.368,.4306;2.0836,-.0691,3.1153;1.8048,-.5812,1.8842;.6617,.2436,3.9984;.4102,-.7194,1.6536;-.3304,-.3102,2.7295;-1.5239,-.8164,-.0238;-2.4704,-1.7812,-.5406;-1.9172,.4737,-.0447;-3.7059,-1.303,-.8857;-3.1551,.8591,-.4306;-4.1177,-.0086,-.8465;1.8512,-2.755,-2.4162;2.5675,-1.7033,-2.9035;.9923,-2.6443,-1.3798;2.295,-.5242,-2.2843;.7494,-1.4841,-.735;1.4033,-.3123,-1.2658;.363,-4.5754,-1.7397;-.7212,-3.6287,-.8464;-.0644,1.3345,-.0745;-1.3453,2.4509,-.038;-.4345,-2.3827,.7596;3.0534,.1449,3.5421;2.5757,-.8554,1.1754;2.7707,.2991,-2.6401;1.9944,-3.6553,-2.8636;-3.4114,1.8413,-.4022;-4.3764,-1.9885,-1.2183;-.9514,1.6251,1.3495;.6971,-4.2609,-.1513;-1.4055,-.3339,2.8493; 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 1964 GEPOL Volume 2702.4497 GEPOL Surface-area 1364.9196 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2175.78125115 2599.43587655 -4775.21712770 -8103.05466173 3327.83753403 -0.37689606 -4344.16302485 2168.38177370 2.00341244 98.000076837283 98.000076837283 196.000153674566 -151.986330917823 -6.965400966099 -158.951731883922 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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20 36 21 22 21 23 21 31 22 23 22 25 22 28 22 30 22 31 22 32 22 36 23 30 23 31 25 28 SINGLET 1 0.136424 94 94 94 94 95 95 96 96 97 a a a a a a a a a 98 99 100 101 98 100 98 100 98 a a a a a a a a a 0.425902 0.069101 0.190320 0.114692 0.066482 0.013805 0.065542 0.017601 0.014977 0.65261184 -0.26287077 0.43625721 0.33866204 0.25784028 0.11749421 0.25601120 0.13266828 0.12237970 2 0.136883 94 94 95 95 95 95 96 96 96 a a a a a a a a a 98 100 98 99 100 101 98 99 101 a a a a a a a a a 0.104905 0.021250 0.385707 0.103787 0.025450 0.251352 0.039242 0.016922 0.037082 0.32389086 0.14577312 -0.62105351 -0.32215966 -0.15952975 0.50135064 -0.19809661 -0.13008649 0.19256567 3 0.146957 93 94 95 96 96 97 97 97 a a a a a a a a 99 98 98 98 99 98 99 100 a a a a a a a a 0.010175 0.023653 0.021416 0.088869 0.010566 0.761204 0.021925 0.014596 0.10087114 -0.15379646 -0.14634248 0.29810988 0.10279096 0.87246977 0.14807008 -0.12081294 4 0.149093 93 95 96 96 96 97 a a a a a a 99 98 98 99 100 98 a a a a a a 0.040046 0.098683 0.674786 0.014545 0.022027 0.093698 -0.20011573 -0.31413919 0.82145370 -0.12060451 -0.14841415 -0.30610060 5 0.152489 92 93 93 94 97 97 a a a a a a 98 98 100 100 99 101 a a a a a a 0.018991 0.105817 0.016411 0.056830 0.717959 0.015808 -0.13780913 0.32529487 -0.12810420 0.23839034 0.84732450 0.12573002 6 0.153667 93 94 94 94 94 96 96 96 97 a a a a a a a a a 98 98 99 100 101 99 100 101 99 a a a a a a a a a 0.073164 0.106870 0.160549 0.309751 0.045011 0.193494 0.028323 0.011561 0.019271 -0.27048927 -0.32690984 0.40068548 0.55655288 0.21215880 0.43987915 0.16829332 0.10752152 -0.13882051 7 0.154517 94 94 95 95 95 95 96 96 96 a a a a a a a a a 99 101 98 99 100 101 99 100 101 a a a a a a a a a 0.075617 0.039598 0.079639 0.169579 0.153264 0.266330 0.127934 0.024781 0.034536 -0.27498467 -0.19899327 0.28220348 0.41179977 -0.39148910 0.51607179 0.35767815 -0.15742089 0.18583971 8 0.155320 93 94 94 94 95 95 96 97 97 a a a a a a a a a 98 98 99 100 99 101 99 98 99 a a a a a a a a a 0.068253 0.027790 0.060976 0.055122 0.227770 0.037907 0.377752 0.030278 0.070323 -0.26125334 0.16670256 -0.24693290 -0.23478149 -0.47725262 -0.19469811 0.61461527 -0.17400480 0.26518444 9 0.160092 92 93 93 95 96 97 a a a a a a 98 98 99 99 99 99 a a a a a a 0.119159 0.615700 0.035343 0.020967 0.118190 0.063655 0.34519364 0.78466537 -0.18799672 -0.14480005 0.34378812 -0.25229921 10 0.164364 92 93 93 94 95 96 96 97 97 97 a a a a a a a a a a 98 98 99 99 98 98 99 99 100 101 a a a a a a a a a a 0.392428 0.058590 0.321817 0.018333 0.017309 0.020028 0.035980 0.056934 0.015759 0.014567 0.62644060 -0.24205469 -0.56728957 0.13539982 0.13156517 -0.14151954 -0.18968402 0.23860849 0.12553584 -0.12069393 11 0.165447 92 93 94 96 97 97 a a a a a a 98 99 99 98 98 100 a a a a a a 0.333094 0.484490 0.046486 0.018913 0.029843 0.018973 -0.57714259 -0.69605327 -0.21560685 -0.13752507 0.17275257 0.13774205 12 0.165694 92 94 95 95 95 95 96 96 a a a a a a a a 98 98 98 99 100 101 98 99 a a a a a a a a 0.020402 0.047007 0.283958 0.448161 0.020155 0.068376 0.032077 0.041436 -0.14283408 -0.21681094 0.53287712 -0.66944849 -0.14196830 0.26148834 0.17910046 -0.20355863 13 0.167157 92 92 94 94 94 94 95 96 96 a a a a a a a a a 98 99 98 99 100 101 98 98 99 a a a a a a a a a 0.071622 0.015434 0.210348 0.532316 0.066826 0.015205 0.013117 0.011728 0.026997 0.26762259 -0.12423315 -0.45863750 -0.72959962 0.25850645 0.12330701 -0.11452766 -0.10829443 -0.16430641 14 0.171353 92 93 97 a a a 99 99 100 a a a 0.811002 0.039572 0.080606 -0.90055624 -0.19892610 -0.28391258 15 0.174822 92 93 93 94 95 96 97 a a a a a a a 99 99 100 100 100 100 100 a a a a a a a 0.061844 0.014080 0.010295 0.029839 0.034158 0.143156 0.669710 -0.24868511 0.11865906 -0.10146657 -0.17273973 -0.18482004 0.37835910 0.81835812 16 0.177270 92 93 94 95 96 96 97 97 a a a a a a a a 99 99 100 100 100 101 100 101 a a a a a a a a 0.066263 0.025637 0.013070 0.066582 0.513886 0.012371 0.086285 0.156235 -0.25741691 0.16011533 0.11432500 0.25803531 -0.71685874 -0.11122461 0.29374315 -0.39526529 17 0.179111 93 94 95 95 96 96 97 97 a a a a a a a a 100 101 100 101 100 101 100 101 a a a a a a a a 0.010671 0.016455 0.010559 0.066719 0.076550 0.388527 0.051035 0.343184 0.10329818 -0.12827694 0.10275750 -0.25830107 -0.27667610 0.62331910 0.22590936 0.58581880 18 0.183644 93 95 96 96 97 a a a a a 100 101 100 101 101 a a a a a 0.204402 0.057393 0.014543 0.361883 0.314974 0.45210826 0.23956750 -0.12059483 -0.60156675 0.56122513 19 0.185521 94 94 95 95 96 96 a a a a a a 100 101 100 101 100 101 a a a a a a 0.044084 0.018168 0.641600 0.185686 0.067400 0.025348 0.20996252 0.13478854 -0.80099929 -0.43091344 -0.25961450 -0.15920980 20 0.186987 92 93 93 93 94 95 96 96 97 a a a a a a a a a 100 98 100 101 101 101 100 101 101 a a a a a a a a a 0.117520 0.025956 0.571853 0.021899 0.029050 0.017003 0.016905 0.039857 0.086476 -0.34281227 -0.16110811 -0.75620933 -0.14798452 0.17044013 0.13039510 -0.13002095 -0.19964167 0.29406866 21 0.187760 93 94 94 95 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