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 N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H 1 1 2 2 3 3 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 5 5 5 5 5 4 5 5 384.3508999999998 AuxInfo=1/0/N:34,30,33,29,32,35,41,31,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1/rA:43nS1S1NNO1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s14;s12;s3;s3;s4;s4;s17;s11;s7;;s29;s29;s31;s32;s30s33;s31;s29;s30;s34;s33;s32;s7s35;s35;s41;/rC:-3.8571,-4.0248,-3.068;5.6851,-.779,-.1242;-1.4141,-.0272,-1.5286;1.79,-3.3199,1.5041;-.8647,-4.1242,.8096;1.1054,.8166,-.7396;-.2117,-1.334,.864;1.2521,-1.191,.5237;1.7579,-.0873,-.2104;2.1442,-2.1776,.9079;3.1479,-.0223,-.3427;3.4872,-2.0065,.6934;4.037,-.9327,.0861;-2.4775,-1.9806,-2.1078;-2.8035,-3.2873,-2.0048;-1.6222,-1.3164,-1.2649;-2.2046,-3.935,-.9905;-1.0601,-1.9925,-.1985;-1.3287,-3.3766,-.0595;-2.8891,-1.4737,-2.8809;4.1268,-2.7346,.9847;-1.7971,.368,-2.3745;-.5713,.4145,-1.1431;.8289,-3.6514,1.3986;2.496,-4.0188,1.6805;-2.4069,-4.9207,-.8859;3.5108,.7835,-.835;-.2526,-2.053,1.6908;-.0217,3.0041,3.2971;-.5484,4.1154,3.9381;-.8515,2.0284,2.7382;-2.2358,2.2041,2.8448;-2.762,3.3132,3.4837;-1.9227,4.2764,4.0337;-.2314,.8828,2.0743;1.0546,2.8819,3.2247;.1182,4.8579,4.3635;-2.3396,5.1433,4.5343;-3.8383,3.4288,3.5556;-2.9118,1.4661,2.4276;-.8637,-.1079,1.4503;.8556,.875,2.1059;-1.9496,-.1226,1.41; 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 4695 RIJ-COSX (HFX calculated with COS-X)) on IntName 3m-f_dmso__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 773 ENuc 2699.2364554241 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 5.142e-07 Time for diagonalization 0.102 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.179 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 384.3508999999998 AuxInfo=1/0/N:34,30,33,29,32,35,41,31,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1/rA:43nS1S1NNO1O1CC3C3C3NNC3NC3C3NC3C3HHHHHHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s14;s12;s3;s3;s4;s4;s17;s11;s7;;s29;s29;s31;s32;s30s33;s31;s29;s30;s34;s33;s32;s7s35;s35;s41;/rC:-3.8571,-4.0248,-3.068;5.6851,-.779,-.1242;-1.4141,-.0272,-1.5286;1.79,-3.3199,1.5041;-.8647,-4.1242,.8096;1.1054,.8166,-.7396;-.2117,-1.334,.864;1.2521,-1.191,.5237;1.7579,-.0873,-.2104;2.1442,-2.1776,.9079;3.1479,-.0223,-.3427;3.4872,-2.0065,.6934;4.037,-.9327,.0861;-2.4775,-1.9806,-2.1078;-2.8035,-3.2873,-2.0048;-1.6222,-1.3164,-1.2649;-2.2046,-3.935,-.9905;-1.0601,-1.9925,-.1985;-1.3287,-3.3766,-.0595;-2.8891,-1.4737,-2.8809;4.1268,-2.7346,.9847;-1.7971,.368,-2.3745;-.5713,.4145,-1.1431;.8289,-3.6514,1.3986;2.496,-4.0188,1.6805;-2.4069,-4.9207,-.8859;3.5108,.7835,-.835;-.2526,-2.053,1.6908;-.0217,3.0041,3.2971;-.5484,4.1154,3.9381;-.8515,2.0284,2.7382;-2.2358,2.2041,2.8448;-2.762,3.3132,3.4837;-1.9227,4.2764,4.0337;-.2314,.8828,2.0743;1.0546,2.8819,3.2247;.1182,4.8579,4.3635;-2.3396,5.1433,4.5343;-3.8383,3.4288,3.5556;-2.9118,1.4661,2.4276;-.8637,-.1079,1.4503;.8556,.875,2.1059;-1.9496,-.1226,1.41; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 2.2940 1.8500 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2131 GEPOL Volume 3055.3595 GEPOL Surface-area 1522.5923 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1931.54658484 2699.23645542 -4630.78304027 -8010.68293586 3379.89989559 -0.06020792 -3855.89113184 1924.34454700 2.00374259 103.999950290420 103.999950290420 207.999900580840 -149.741568432640 -7.253926409417 -156.995494842057 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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23.7943 23.9919 24.0871 24.2093 24.2527 24.4396 24.4611 24.5640 24.6612 24.7448 24.8116 24.9623 25.0928 25.2024 25.2396 25.3846 25.5330 25.6626 25.7748 25.8739 26.0176 26.1059 26.1636 26.4727 26.5924 26.6593 26.6873 26.8311 26.8682 27.0864 27.1059 27.3811 27.5051 27.5505 27.5972 27.8168 27.9125 28.1165 28.2882 28.3870 28.4765 28.7754 28.9016 29.0541 29.2557 29.3356 29.4885 29.5361 29.7245 29.7980 29.9294 30.0221 30.1665 30.2412 30.4801 30.6311 30.7479 30.9274 31.0405 31.0542 31.2303 31.2963 31.3735 31.5502 31.6270 32.0726 32.2803 32.4593 32.6628 32.7743 32.8492 33.1457 33.4070 33.7446 34.0845 34.2202 34.3235 34.3956 34.7444 34.7890 34.9750 35.1496 35.4403 35.5452 35.6734 35.7073 35.8669 36.0468 36.1794 36.4691 36.7227 36.7675 36.9163 36.9946 37.3849 37.5920 37.6922 37.7810 37.9716 38.1631 38.2110 38.4046 38.7123 38.7903 38.9408 39.0872 39.4120 39.4490 39.5897 39.7428 39.7637 39.9437 40.2702 40.3703 40.4707 40.6957 40.7867 41.0201 41.0707 41.1405 41.3757 41.5172 41.8673 42.0897 42.1798 42.3591 42.5806 42.6839 42.8417 43.0496 43.1334 43.4589 43.5496 43.7171 43.7605 43.8431 43.9247 44.1899 44.4198 44.5109 44.7534 44.8197 45.2184 45.2578 45.3819 45.5132 45.6552 45.8422 46.2104 46.2490 46.2990 46.3784 46.7308 46.9733 47.0818 47.1742 47.4570 47.5459 47.6724 47.8488 47.9387 48.0418 48.2490 48.3789 48.4171 48.5135 48.8352 49.0051 49.0177 49.1703 49.4141 49.5103 49.6814 49.8753 49.9278 50.1466 50.2292 50.5529 50.8283 50.9532 51.1060 51.3066 51.5844 51.6951 51.7714 51.8704 51.9919 52.3869 52.6391 52.8224 52.9787 53.1899 53.3390 53.5886 53.7022 54.0521 54.1820 54.2922 54.3865 54.6286 54.9969 55.1314 55.1768 55.4131 55.4920 55.6039 55.8504 55.9464 56.1814 56.2770 56.4423 56.6678 57.0600 57.1392 57.3416 57.4613 57.6179 57.7382 57.7902 57.9602 57.9785 58.1348 58.3274 58.4959 58.6275 58.7721 58.9270 59.1052 59.3722 59.5408 59.7244 59.8558 60.3157 60.5206 60.7342 60.8692 61.0820 61.3040 61.6118 61.6377 61.8044 62.1896 62.3495 62.6090 62.6560 62.9646 63.2329 63.3186 63.5036 63.7082 63.9274 64.2282 64.5670 64.6121 65.1534 65.4490 65.5410 65.7202 65.9635 66.1957 66.6010 66.6122 66.8319 67.0040 67.1760 67.5865 67.6720 67.9304 68.2387 68.7536 68.8238 69.0758 69.2039 69.3803 69.4345 69.5867 69.6858 69.7890 69.9514 70.1863 70.2685 70.4124 70.5566 70.8822 71.1367 71.5565 71.8492 72.4389 72.7298 72.8760 73.0166 73.5144 73.8746 73.9621 74.2812 74.6166 74.9313 75.0889 75.7161 75.9364 76.5700 76.8907 77.9656 78.4730 78.7782 78.8897 79.2903 79.3299 79.8923 80.5939 80.9504 81.2818 81.5444 83.1555 83.4794 84.1362 84.4358 84.7818 85.2269 85.5690 85.9508 86.4046 86.7138 88.0607 88.6914 89.3439 90.0893 90.9777 91.1216 92.3181 93.6653 94.9823 95.3131 96.0302 96.2279 96.6659 97.4514 97.7887 97.9315 98.6829 99.1163 99.4660 99.8036 100.5610 101.9901 104.3277 105.1523 106.4162 107.3876 109.3881 113.8824 117.1408 126.1138 129.4952 133.8295 -0.0000000 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 N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H -0.310007 -0.314586 -0.077933 -0.153752 -0.932760 -0.972843 0.407817 1.059535 0.428372 0.496408 -0.393925 -0.474962 0.413135 -0.371704 0.486121 -0.246344 -0.478670 1.341891 0.721272 -0.009130 0.019211 -0.030753 0.021455 -0.037561 -0.010480 0.019222 -0.001063 -0.541030 0.659644 -0.117950 1.902524 1.116645 -0.133418 0.635630 1.148528 -0.928216 -0.646649 -0.621219 -0.727471 -0.893760 0.822064 -1.079573 -1.193719 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 N N C N C C N C C H H H H H H H H H C C C C C C C H H H H H C H H 0.464513 0.465657 0.365674 0.365293 0.097233 0.114160 -0.117494 -0.041800 -0.332712 -0.181051 0.155347 0.164375 -0.716946 0.164441 -0.715054 -0.187723 0.153734 -0.045286 -0.332540 0.053250 0.053852 0.029424 -0.102698 -0.095619 0.029246 0.044578 0.044068 0.037660 0.035090 -0.003945 -0.193365 0.043781 -0.002475 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0.4598 1.6798 0.4145 -1.0937 -0.4201 -1.6986 -0.7051 0.5520 -0.1819 0.8578 -0.1283 -2.0990 1.8958 0.8669 0.5243 0.2442 -0.1618 0.2890 2.2624 -1.8669 0.1728 1.5776 0.5139 0.7206 -1.5446 0.6091 -0.3613 1.3109 -0.5965 -1.7069 0.7896 -1.3065 0.2051 -0.2721 1.8884 0.7132 -0.1165 0.1703 -0.3720 0.8423 -0.1336 0.1186 -0.2240 -0.3632 3.4118 -2.8265 1.6807 0.2023 -0.1491 0.1093 2.0681 -2.9641 0.3366 0 14 0 15 1 12 2 6 2 7 2 15 2 17 2 18 2 21 2 22 2 34 2 40 3 7 3 9 3 23 3 24 4 6 4 9 4 18 4 23 5 6 5 7 5 8 5 10 5 15 5 17 5 22 6 7 6 8 6 9 6 10 6 15 6 17 6 18 6 22 6 27 6 30 6 31 6 34 6 40 6 41 6 42 7 8 7 9 7 11 7 12 7 15 7 17 7 18 7 20 7 22 7 23 7 24 7 27 7 28 7 41 8 9 8 10 8 12 8 17 8 22 8 26 8 40 8 41 9 10 9 11 9 12 9 17 9 18 9 20 9 24 9 27 10 12 10 26 11 12 11 20 12 20 12 26 13 14 13 15 13 17 13 19 14 15 14 16 14 17 14 18 14 19 14 25 15 17 15 18 15 34 15 40 15 41 15 42 16 17 16 18 16 25 17 18 17 21 17 22 17 25 17 27 17 34 17 40 17 42 18 23 18 25 21 22 22 40 23 24 23 27 27 40 28 29 28 30 28 31 28 33 28 34 28 35 28 36 28 39 28 40 28 41 29 30 29 33 29 34 29 35 29 37 29 38 29 40 30 31 30 32 30 33 30 34 30 35 30 39 30 40 30 41 30 42 31 32 31 33 31 34 31 38 31 39 31 40 31 41 32 33 32 34 32 36 32 37 32 38 32 39 33 35 33 38 34 35 34 39 34 40 34 41 34 42 35 40 35 41 39 40 40 41 40 42 41 42 SINGLET 1 0.151812 99 99 99 99 100 100 100 102 a a a a a a a a 104 105 106 107 104 105 106 104 a a a a a a a a 0.124281 0.094508 0.245572 0.013970 0.283045 0.126341 0.050424 0.021761 0.35253521 -0.30742145 -0.49555192 0.11819430 -0.53201937 0.35544432 0.22455284 -0.14751571 2 0.152077 99 99 99 100 100 100 100 103 a a a a a a a a 104 105 106 104 105 106 107 104 a a a a a a a a 0.279257 0.058209 0.105634 0.149171 0.011351 0.327886 0.014119 0.020595 -0.52844726 0.24126543 -0.32501413 -0.38622702 0.10653950 -0.57261313 0.11882297 0.14351109 3 0.153553 99 100 103 a a a 104 106 104 a a a 0.012066 0.011908 0.936782 -0.10984534 -0.10912320 -0.96787480 4 0.160580 103 103 a a 105 106 a a 0.944665 0.018313 0.97193904 -0.13532492 5 0.165057 100 101 102 103 103 a a a a a 104 104 104 106 107 a a a a a 0.010114 0.012200 0.846405 0.067645 0.011389 -0.10057050 -0.11045478 0.92000272 -0.26008633 0.10672096 6 0.165761 102 102 103 103 103 a a a a a 104 105 105 106 107 a a a a a 0.016259 0.031294 0.011060 0.517150 0.379837 0.12750972 -0.17689996 0.10516862 0.71913108 0.61630922 7 0.168031 102 102 103 103 a a a a 104 105 106 107 a a a a 0.059443 0.040702 0.301682 0.551521 0.24380961 -0.20174617 0.54925547 -0.74264485 8 0.173324 101 102 102 102 102 103 a a a a a a 104 105 106 107 109 106 a a a a a a 0.120676 0.287802 0.376212 0.123652 0.013446 0.024642 0.34738481 -0.53647213 -0.61336135 -0.35164179 -0.11595518 -0.15697618 9 0.173979 101 102 102 102 102 103 a a a a a a 104 105 106 107 109 106 a a a a a a 0.208309 0.238660 0.251471 0.210575 0.019087 0.015247 -0.45640834 0.48852866 -0.50146901 -0.45888399 0.13815480 0.12347914 10 0.177209 102 102 102 102 a a a a 106 107 108 109 a a a a 0.301498 0.576944 0.015052 0.021806 -0.54908852 0.75956799 0.12268683 0.14766781 11 0.178261 96 96 101 101 101 102 102 102 102 a a a a a a a a a 104 105 104 105 109 105 107 108 109 a a a a a a a a a 0.076356 0.099205 0.328209 0.034447 0.020059 0.041239 0.010472 0.019836 0.312024 -0.27632645 -0.31496872 -0.57289535 -0.18559906 -0.14163098 -0.20307291 0.10233391 0.14084164 -0.55859094 12 0.180005 92 93 97 101 103 a a a a a 104 106 107 107 108 a a a a a 0.012468 0.017616 0.033803 0.040328 0.819219 -0.11166077 -0.13272695 -0.18385671 0.20081823 -0.90510733 13 0.182904 97 101 101 102 a a a a 105 104 105 105 a a a a 0.022344 0.039651 0.856979 0.012949 -0.14947934 0.19912601 -0.92573171 0.11379388 14 0.184311 98 101 101 102 102 103 a a a a a a 108 106 107 106 108 108 a a a a a a 0.017976 0.535289 0.318424 0.012660 0.014516 0.011792 0.13407572 0.73163480 0.56429082 0.11251555 0.12048092 0.10859164 15 0.185182 96 96 97 101 101 101 102 102 102 102 102 103 a a a a a a a a a a a a 104 105 104 104 105 109 104 105 106 108 109 106 a a a a a a a a a a a a 0.060031 0.082957 0.019787 0.198584 0.026561 0.010685 0.025127 0.274167 0.013491 0.035837 0.154174 0.013312 0.24501252 0.28802246 -0.14066637 -0.44562754 -0.16297524 0.10336846 -0.15851390 -0.52360981 0.11614862 -0.18930623 0.39264960 -0.11537910 16 0.186609 99 99 100 101 101 102 102 102 103 a a a a a a a a a 106 107 108 106 107 107 108 109 110 a a a a a a a a a 0.011310 0.101432 0.036155 0.158628 0.109836 0.011973 0.435533 0.017895 0.017990 0.10634701 0.31848376 -0.19014578 0.39828113 -0.33141573 0.10941906 -0.65994918 -0.13377274 0.13412835 17 0.187646 99 101 101 101 101 102 102 103 103 a a a a a a a a a 107 106 107 108 111 107 108 108 110 a a a a a a a a a 0.027119 0.048036 0.235704 0.010897 0.015567 0.013332 0.149279 0.019195 0.392136 -0.16467893 0.21917165 -0.48549382 -0.10438944 0.12476859 -0.11546427 0.38636660 -0.13854736 0.62620759 18 0.188036 100 101 101 101 102 103 103 a a a a a a a 107 106 107 111 108 108 110 a a a a a a a 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