Orca 5.0.4 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 264.1907999999999 AuxInfo=1/0/N:2,19,1,3,18,20,6,4,17,21,7,15,5,16,8,11,9,12,13,14,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33nC3C3C3C3C3C3C3C3C3OC3C3O1O1C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s8;s10s11;s9;s12;s11;s15;s16;s17;s18;s19;s16s20;s1;s2;s3;s4;s6;s7;s15;s17;s18;s19;s20;s21;/rC:-5.1205,.73,.926;-5.4429,-.1713,-.0804;-4.5343,-.4198,-1.103;-3.3058,.2244,-1.1136;-2.9725,1.1276,-.1028;-3.897,1.387,.9076;-1.6884,1.8575,-.1455;-.4572,1.3457,-.2343;.6931,2.2733,-.426;1.8235,1.5136,-.6462;.1083,-.0145,-.2183;1.5507,.1566,-.5489;.7282,3.4637,-.4175;2.425,-.6342,-.7279;-.5681,-1.137,.0908;-.2307,-2.5568,.2134;-1.3275,-3.4251,.3248;-1.1511,-4.7933,.4456;.1342,-5.3196,.4854;1.2309,-4.4695,.4056;1.0583,-3.101,.2658;-5.8264,.9301,1.7235;-6.4028,-.6742,-.0722;-4.7861,-1.1119,-1.8982;-2.5946,.0353,-1.9095;-3.6512,2.1025,1.6844;-1.7407,2.9431,-.1232;-1.6189,-.9619,.2899;-2.3299,-3.0095,.3156;-2.0127,-5.4463,.5188;.2817,-6.3888,.585;2.2346,-4.8759,.4468;1.9175,-2.4561,.1833; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1161 RIJ-COSX (HFX calculated with COS-X)) on IntName UV_open_solv HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 819 ENuc 1492.4587723197 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 7.382e-06 Time for diagonalization 0.146 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.222 sec 0 1 wB97X-D3BJ def2-TZVPP CPCM EPSILON 6.97 REFRAC 1.407 maxcore 1000 %TDDFT NROOTS 50 PAL nprocs 8 264.1907999999999 AuxInfo=1/0/N:2,19,1,3,18,20,6,4,17,21,7,15,5,16,8,11,9,12,13,14,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33nC3C3C3C3C3C3C3C3C3OC3C3O1O1C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s8;s10s11;s9;s12;s11;s15;s16;s17;s18;s19;s16s20;s1;s2;s3;s4;s6;s7;s15;s17;s18;s19;s20;s21;/rC:-5.1205,.73,.926;-5.4429,-.1713,-.0804;-4.5343,-.4198,-1.103;-3.3058,.2244,-1.1136;-2.9725,1.1276,-.1028;-3.897,1.387,.9076;-1.6884,1.8575,-.1455;-.4572,1.3457,-.2343;.6931,2.2733,-.426;1.8235,1.5136,-.6462;.1083,-.0145,-.2183;1.5507,.1566,-.5489;.7282,3.4637,-.4175;2.425,-.6342,-.7279;-.5681,-1.137,.0908;-.2307,-2.5568,.2134;-1.3275,-3.4251,.3248;-1.1511,-4.7933,.4456;.1342,-5.3196,.4854;1.2309,-4.4695,.4056;1.0583,-3.101,.2658;-5.8264,.9301,1.7235;-6.4028,-.6742,-.0722;-4.7861,-1.1119,-1.8982;-2.5946,.0353,-1.9095;-3.6512,2.1025,1.6844;-1.7407,2.9431,-.1232;-1.6189,-.9619,.2899;-2.3299,-3.0095,.3156;-2.0127,-5.4463,.5188;.2817,-6.3888,.585;2.2346,-4.8759,.4468;1.9175,-2.4561,.1833; Epsilon 6.9700 Refrac 1.4070 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C O H 2.0400 1.8240 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1775 GEPOL Volume 2204.7545 GEPOL Surface-area 1118.0436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -919.44338543 1492.45877232 -2411.90215774 -4209.81403048 1797.91187274 -0.01666252 -1835.09937729 915.65599186 2.00413626 72.000045873481 72.000045873481 144.000091746963 -83.122068815415 -6.065037385878 -89.187106201293 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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83.9877 84.2314 84.3543 84.4265 84.5710 84.5977 84.8958 85.0957 85.1579 85.3722 85.4580 85.5812 85.8064 85.9135 86.0273 86.1756 86.2148 86.2961 86.4423 86.6419 86.8452 86.8941 87.1834 87.3933 87.5941 87.6677 87.9014 88.1005 88.2891 88.2954 88.5175 88.7010 88.7990 88.9926 89.0587 89.2179 89.5419 89.8196 89.8695 89.9241 90.2766 90.3984 90.5929 90.8056 90.8370 90.9478 91.1572 91.4850 91.7271 91.9239 92.1992 92.3026 92.3229 92.6517 92.7924 93.1105 93.1259 93.3232 93.4424 93.5816 93.7911 93.8632 94.1106 94.3424 94.3965 94.4363 94.5599 94.8031 94.9326 94.9567 95.4069 95.5467 95.7014 96.0392 96.1169 96.3181 96.4750 96.7205 96.7430 96.8753 97.0655 97.3548 97.5129 97.7293 97.8285 98.2547 98.3414 98.4257 98.7239 99.1254 99.3242 99.4403 99.5995 99.7644 99.9450 100.2208 100.5193 100.7240 100.9449 101.0666 101.5008 101.5907 101.9394 102.2897 102.5883 102.8663 103.0844 103.4614 103.7045 103.8805 104.1955 104.5899 104.7444 105.1382 105.3129 105.4195 105.6266 105.6534 105.6763 105.7956 106.1079 106.1311 106.4235 106.7424 106.8515 106.9660 107.0201 107.2781 107.4622 107.5371 107.7068 107.8785 108.0384 108.1772 108.6313 108.7427 109.1941 109.4869 109.6759 109.8324 109.9663 110.1527 110.4404 110.7013 110.9075 111.1960 111.3340 111.8843 112.0726 112.5021 113.1325 113.1485 113.4656 113.6199 113.7701 114.2225 114.4456 114.4567 114.8584 115.3080 115.4846 115.7738 115.9531 116.3590 116.6261 116.7824 116.8719 116.9872 117.6580 117.6816 117.8950 118.3868 118.4621 118.6481 118.7634 118.8192 119.1047 119.2414 119.3641 119.5902 119.8457 119.8999 120.2500 120.3549 120.5994 120.8113 121.0958 121.4001 121.5058 121.7263 122.1365 122.3922 123.0091 123.5099 124.0536 124.1959 124.8809 125.4827 125.7293 125.9050 126.1566 126.4082 126.5916 127.5256 127.8247 128.2243 128.7013 129.1957 129.2220 129.4491 129.5646 129.6336 130.0579 130.2364 130.3452 130.6288 130.9088 131.0614 131.3427 131.5602 132.3726 132.6074 132.7082 132.7608 132.9562 133.1388 133.5413 133.9563 134.4333 134.6112 135.4308 135.6939 135.9194 136.9710 137.9068 138.0766 138.2977 138.4601 138.9454 139.0314 139.1741 139.5315 139.7009 141.1015 141.4079 141.7642 142.7087 142.7831 143.2139 143.4970 143.7579 144.3239 144.4992 144.6722 144.7652 145.0968 145.2468 145.5094 146.5193 146.8559 147.4201 147.4977 148.0066 148.4278 148.7101 148.9536 149.3128 149.4169 149.6226 150.8394 151.1516 151.5883 151.7412 152.5332 153.1173 153.5700 155.2048 155.2727 155.7706 156.4413 156.5674 156.9677 157.2088 157.8135 159.1110 159.2607 159.5059 160.2460 160.8209 161.0832 161.4881 162.1519 163.7277 164.0448 167.7722 168.2649 168.7678 170.2360 171.1203 171.7283 171.8787 172.1890 172.3299 173.9866 175.6071 176.0453 177.8831 179.9294 180.7655 182.9703 183.4096 184.9051 185.9668 186.3640 187.4925 187.6613 188.0021 188.5434 193.3663 195.6797 196.0348 198.1275 200.3721 201.0480 205.5163 619.3978 621.9609 626.0854 630.3709 631.5720 633.8078 634.1721 634.3144 634.6858 635.0301 636.5472 636.7694 637.0985 639.0863 641.7411 650.0282 658.4843 659.6053 1197.3346 1198.7143 1204.2962 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H -0.156467 -0.130280 -0.148759 -0.219487 0.078873 -0.171272 0.007849 -0.045087 0.301299 -0.184783 -0.144076 0.321626 -0.309949 -0.305913 0.067383 0.047489 -0.120663 -0.176885 -0.113829 -0.142172 -0.204920 0.150546 0.151825 0.151956 0.160775 0.142897 0.141265 0.116080 0.129213 0.149895 0.152630 0.151285 0.151657 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H -0.010275 -0.009696 -0.012854 0.005556 -0.090553 0.009317 0.079318 -0.086442 -0.380025 0.314742 -0.089048 -0.368118 0.124816 0.142190 0.086242 -0.084366 0.018201 -0.013861 0.001075 -0.011826 0.026317 0.025960 0.025202 0.026300 0.032765 0.030270 0.044619 0.045903 0.029627 0.025877 0.026771 0.026158 0.009839 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H 6.1565 6.1303 6.1488 6.2195 5.9211 6.1713 5.9922 6.0451 5.6987 8.1848 6.1441 5.6784 8.3099 8.3059 5.9326 5.9525 6.1207 6.1769 6.1138 6.1422 6.2049 0.8495 0.8482 0.8480 0.8392 0.8571 0.8587 0.8839 0.8708 0.8501 0.8474 0.8487 0.8483 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1565 -0.1303 -0.1488 -0.2195 0.0789 -0.1713 0.0078 -0.0451 0.3013 -0.1848 -0.1441 0.3216 -0.3099 -0.3059 0.0674 0.0475 -0.1207 -0.1769 -0.1138 -0.1422 -0.2049 0.1505 0.1518 0.1520 0.1608 0.1429 0.1413 0.1161 0.1292 0.1499 0.1526 0.1513 0.1517 3.9663 3.9522 3.9523 3.9473 3.6305 3.9801 3.7926 3.5966 4.3322 2.1827 3.6233 4.2846 2.2213 2.1990 3.6394 3.6894 3.9330 3.9765 3.9563 3.9673 3.9626 0.9940 0.9920 0.9937 0.9934 1.0032 1.0088 1.0176 1.0085 0.9953 0.9913 0.9945 1.0346 3.9663 3.9522 3.9523 3.9473 3.6305 3.9801 3.7926 3.5966 4.3322 2.1827 3.6233 4.2846 2.2213 2.1990 3.6394 3.6894 3.9330 3.9765 3.9563 3.9673 3.9626 0.9940 0.9920 0.9937 0.9934 1.0032 1.0088 1.0176 1.0085 0.9953 0.9913 0.9945 1.0346 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.4382 1.4692 0.9690 1.4282 0.9657 1.4765 0.9703 1.3235 0.9697 1.3737 0.9375 0.9734 1.7290 0.9700 0.9910 1.0026 1.0969 2.1705 1.0989 1.0098 1.6077 2.1275 1.0031 0.9748 1.3388 1.3490 1.4662 0.9746 1.4341 0.9708 1.4247 0.9647 1.4966 0.9672 0.9482 0 1 0 5 0 21 1 2 1 22 2 3 2 23 3 4 3 24 4 5 4 6 5 25 6 7 6 26 7 8 7 10 8 9 8 12 9 11 10 11 10 14 11 13 14 15 14 27 15 16 15 20 16 17 16 28 17 18 17 29 18 19 18 30 19 20 19 31 20 32 SINGLET 1 0.144027 70 71 a a 73 72 a a 0.027727 0.927883 0.16651356 -0.96326703 2 0.178603 65 66 66 66 68 69 69 70 71 a a a a a a a a a 72 72 73 77 72 72 73 72 73 a a a a a a a a a 0.043273 0.074041 0.028318 0.011754 0.034773 0.088462 0.013620 0.445237 0.154992 0.20802054 -0.27210466 -0.16828101 -0.10841799 0.18647608 0.29742628 0.11670565 0.66726107 -0.39368977 3 0.181325 67 68 68 69 69 69 70 70 71 71 71 a a a a a a a a a a a 75 72 73 72 73 77 72 75 73 74 75 a a a a a a a a a a a 0.020546 0.074868 0.012254 0.463306 0.046583 0.034359 0.113742 0.033209 0.027302 0.011862 0.087472 0.14334010 0.27361990 0.11069988 0.68066593 0.21583196 -0.18536170 -0.33725695 0.18223410 0.16523194 0.10891228 -0.29575691 4 0.188985 65 65 65 66 66 66 66 68 70 70 71 a a a a a a a a a a a 72 73 77 72 73 76 77 72 73 74 73 a a a a a a a a a a a 0.097099 0.021409 0.012020 0.190302 0.143522 0.016435 0.030577 0.020216 0.034593 0.011026 0.319246 0.31160689 0.14631761 0.10963427 -0.43623646 -0.37884250 -0.12819724 -0.17486145 -0.14218419 0.18599144 0.10500655 0.56501832 5 0.191158 65 66 68 68 68 69 69 69 70 70 70 71 71 a a a a a a a a a a a a a 72 73 72 73 76 72 73 76 72 74 75 74 75 a a a a a a a a a a a a a 0.019670 0.035199 0.340503 0.106583 0.076178 0.078918 0.029403 0.016011 0.021929 0.110541 0.018549 0.067459 0.010461 -0.14024812 0.18761474 -0.58352618 0.32647115 -0.27600397 0.28092435 -0.17147422 0.12653529 0.14808580 0.33247700 0.13619461 0.25972782 0.10227981 6 0.193716 65 65 65 65 66 66 66 67 67 68 70 70 71 a a a a a a a a a a a a a 72 73 76 82 72 73 76 72 73 72 72 73 73 a a a a a a a a a a a a a 0.093835 0.111080 0.014972 0.010886 0.027745 0.172202 0.024222 0.022955 0.095371 0.020826 0.077042 0.039862 0.176212 -0.30632576 0.33328698 0.12236124 0.10433367 -0.16656933 0.41497244 0.15563547 -0.15151010 0.30882142 0.14431123 0.27756495 -0.19965510 0.41977613 7 0.202361 65 65 65 66 66 66 66 67 67 70 71 a a a a a a a a a a a 72 73 76 72 73 77 82 72 73 72 73 a a a a a a a a a a a 0.011258 0.164929 0.018412 0.205846 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