Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 33 34 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-2.0362,2.6477,.161;2.6001,-1.6216,-.2015;1.3508,2.8117,.3143;.7292,.6838,-.1138;-.2209,-.3674,.0162;1.9044,.5222,-.9725;-1.1115,-.6167,-1.0316;-.222,-1.1497,1.1771;2.2103,-.9112,-1.3402;.5531,1.9106,.4508;-2.017,-1.6642,-.8977;-1.1498,-2.1804,1.2766;-1.0895,.2014,-2.2888;.7269,-.8797,2.307;-2.0395,-2.4396,.2477;-.7186,2.1371,1.256;2.6143,-3.0071,-.391;2.7678,.9534,-.4645;1.7726,1.0938,-1.8965;3.016,-.8915,-2.0897;1.3477,-1.3883,-1.8262;-2.7161,-1.8661,-1.6997;-1.1694,-2.7905,2.1713;-2.0106,.0649,-2.8532;-.9818,1.2651,-2.0854;-.2665,-.0916,-2.9451;.7366,-1.7144,3.0065;1.7429,-.7258,1.9519;.443,.0066,2.88;-2.7535,-3.2474,.3407;-1.0745,1.2649,1.7965;-.536,2.9524,1.9511;3.3258,-3.315,-1.1683;1.6238,-3.3929,-.6627;2.9161,-3.4688,.548; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1033 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 790 ENuc 1444.7627431433 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.146e-06 Time for diagonalization 0.119 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 0.191 sec 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-2.0362,2.6477,.161;2.6001,-1.6216,-.2015;1.3508,2.8117,.3143;.7292,.6838,-.1138;-.2209,-.3674,.0162;1.9044,.5222,-.9725;-1.1115,-.6167,-1.0316;-.222,-1.1497,1.1771;2.2103,-.9112,-1.3402;.5531,1.9106,.4508;-2.0171,-1.6641,-.8977;-1.1498,-2.1804,1.2766;-1.0895,.2014,-2.2888;.7269,-.8797,2.307;-2.0395,-2.4396,.2477;-.7186,2.1371,1.256;2.6143,-3.0071,-.391;2.7678,.9534,-.4645;1.7726,1.0938,-1.8965;3.016,-.8915,-2.0897;1.3477,-1.3883,-1.8262;-2.7161,-1.8661,-1.6997;-1.1694,-2.7905,2.1713;-2.0106,.0649,-2.8532;-.9818,1.2651,-2.0854;-.2665,-.0916,-2.9451;.7366,-1.7144,3.0065;1.7429,-.7258,1.9519;.443,.0066,2.88;-2.7535,-3.2474,.3407;-1.0745,1.2649,1.7965;-.536,2.9524,1.9511;3.3258,-3.315,-1.1683;1.6238,-3.3929,-.6627;2.9161,-3.4688,.548; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-2.0362,2.6477,.161;2.6001,-1.6216,-.2015;1.3508,2.8117,.3143;.7292,.6838,-.1138;-.2209,-.3674,.0162;1.9044,.5222,-.9725;-1.1115,-.6167,-1.0316;-.222,-1.1497,1.1771;2.2103,-.9112,-1.3402;.5531,1.9106,.4508;-2.017,-1.6642,-.8977;-1.1498,-2.1804,1.2766;-1.0895,.2014,-2.2888;.7269,-.8797,2.307;-2.0395,-2.4396,.2477;-.7186,2.1371,1.256;2.6143,-3.0071,-.391;2.7678,.9534,-.4645;1.7726,1.0938,-1.8965;3.016,-.8915,-2.0897;1.3477,-1.3883,-1.8262;-2.7161,-1.8661,-1.6997;-1.1694,-2.7905,2.1713;-2.0106,.0649,-2.8532;-.9818,1.2651,-2.0854;-.2665,-.0916,-2.9451;.7366,-1.7144,3.0065;1.7429,-.7258,1.9519;.443,.0066,2.88;-2.7535,-3.2474,.3407;-1.0745,1.2649,1.7965;-.536,2.9524,1.9511;3.3258,-3.315,-1.1683;1.6238,-3.3929,-.6627;2.9161,-3.4688,.548; 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73.2114 73.6868 73.7034 73.9088 74.2141 74.6800 75.1092 75.2706 75.4802 75.7898 75.9330 76.1119 76.2934 76.7106 76.9776 77.3135 77.6899 78.0249 78.1374 78.4875 78.6499 78.8048 78.9007 79.1191 79.4181 79.4664 79.6919 79.9024 80.0594 80.2967 80.4944 80.6324 80.8954 81.1924 81.3237 81.5254 81.7495 81.9730 82.3364 82.3868 82.6551 82.7256 82.8669 83.0138 83.3586 83.7408 83.9722 84.0011 84.1822 84.5642 84.6492 84.8258 85.1041 85.2995 85.3489 85.6431 85.8478 86.0168 86.1632 86.2903 86.4262 86.8105 86.9661 87.1937 87.2466 87.3689 87.5809 87.7267 87.8661 88.1198 88.4187 88.4832 88.8809 89.1317 89.2956 89.4855 89.6232 89.8369 90.2734 90.3937 90.7689 90.8893 91.1138 91.2469 91.4233 91.5364 91.7580 91.9735 92.0462 92.4046 92.5712 92.9879 93.1487 93.3763 93.4761 93.9713 94.2209 94.3856 94.5680 94.7545 94.8646 95.1756 95.3452 95.7667 95.8747 96.0596 96.2605 96.3664 96.6238 96.7558 96.9110 97.0019 97.0404 97.1437 97.5056 97.6635 97.9249 98.1579 98.4925 98.7643 98.8654 99.1483 99.4594 99.5000 99.6649 99.7864 100.1849 100.3226 100.4187 100.5482 100.7323 101.0045 101.1363 101.2494 101.4840 101.7032 102.0012 102.1935 102.4445 102.7894 102.9360 103.0980 103.2385 103.5544 103.7209 104.1509 104.4079 104.6917 104.9950 105.1705 105.4753 105.5783 105.6995 106.0684 106.2087 106.3526 106.8432 106.9154 107.2901 107.4790 107.5551 107.8383 107.9892 108.4433 108.8169 109.1828 109.3012 109.5164 109.7182 109.8827 110.0873 110.4236 110.7980 111.0367 111.1726 111.4718 111.6098 111.7557 112.0744 112.2265 112.7809 112.8000 112.9609 113.0505 113.3890 113.5580 113.5750 113.6826 114.0000 114.2368 114.4121 114.7943 114.8308 115.0036 115.0866 115.3163 115.5900 115.9887 116.1162 116.4383 116.5679 116.6301 116.9775 117.1135 117.4069 117.5316 117.6849 118.0813 118.3206 118.4968 118.5723 118.9487 119.0198 119.1810 119.8444 119.9277 120.0754 120.2420 120.3736 120.5459 120.7149 120.9937 121.1016 121.2032 121.8070 122.2508 122.8771 123.1511 123.5740 123.7925 124.1421 124.8453 125.3116 125.5037 125.7293 125.8839 126.0511 126.4431 126.6509 127.2950 127.3630 127.6943 127.8806 128.4848 128.7429 129.3677 129.7437 130.0230 130.1332 130.5126 130.8526 131.1357 131.4276 131.6127 132.3696 132.5845 133.0626 133.0885 133.2572 133.5900 133.7361 134.1199 134.4918 134.7020 135.1496 135.5044 135.6371 135.9442 136.6225 136.9765 137.4951 137.6456 137.9136 138.2672 138.5272 139.1145 139.3158 139.9229 140.2338 140.6492 140.8161 141.0400 141.4442 141.7553 142.0775 142.8132 143.1490 144.0303 144.2821 144.5532 144.9126 145.0368 145.4125 145.5602 145.7788 146.0176 146.3211 146.5324 146.8980 147.2406 147.5653 147.7066 148.0176 148.3913 148.7554 148.8641 149.1488 149.3456 149.6114 149.9570 150.1730 150.4517 150.6513 150.9261 151.4793 151.5870 151.7203 152.1226 152.9181 153.3443 153.9034 154.0080 154.1684 154.5380 155.3870 155.8360 156.0005 156.3972 156.5289 157.4387 157.8262 157.8657 158.2510 158.4975 159.0449 159.1910 159.8586 160.0281 160.3784 160.6928 162.2517 164.2984 165.8902 166.6691 166.8910 167.8405 169.0906 169.7598 170.9132 172.3313 174.8334 175.4109 177.1878 178.3039 178.8148 180.8462 182.7695 187.9735 188.0034 189.5073 191.0065 194.1155 196.6127 197.9732 202.2443 205.9859 223.3883 223.9440 225.9629 226.3371 228.1633 296.6197 298.3019 311.2677 622.4814 630.7238 633.6551 634.2382 636.3884 637.1475 638.4147 640.6643 645.4799 645.8516 647.9855 648.7543 658.0458 699.7808 907.8373 1199.0002 1209.0785 -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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.130448 -0.320573 -0.378247 -0.010034 0.191087 -0.061025 -0.232869 -0.245122 -0.013905 0.255003 -0.010424 -0.006717 -0.259651 -0.259889 -0.172994 -0.098114 -0.113786 0.114361 0.099380 0.093571 0.082081 0.106864 0.107287 0.092937 0.109860 0.082570 0.085904 0.119481 0.087914 0.124839 0.125606 0.148129 0.094354 0.085674 0.106898 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 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 17.1304 8.3206 8.3782 7.0100 5.8089 6.0610 6.2329 6.2451 6.0139 5.7450 6.0104 6.0067 6.2597 6.2599 6.1730 6.0981 6.1138 0.8856 0.9006 0.9064 0.9179 0.8931 0.8927 0.9071 0.8901 0.9174 0.9141 0.8805 0.9121 0.8752 0.8744 0.8519 0.9056 0.9143 0.8931 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1304 -0.3206 -0.3782 -0.0100 0.1911 -0.0610 -0.2329 -0.2451 -0.0139 0.2550 -0.0104 -0.0067 -0.2597 -0.2599 -0.1730 -0.0981 -0.1138 0.1144 0.0994 0.0936 0.0821 0.1069 0.1073 0.0929 0.1099 0.0826 0.0859 0.1195 0.0879 0.1248 0.1256 0.1481 0.0944 0.0857 0.1069 1.1449 1.9606 2.1343 2.9371 3.4044 3.8473 3.8861 3.8772 3.9730 4.1360 3.8517 3.8181 3.9476 3.9515 4.0470 3.9748 3.9220 1.0211 1.0041 1.0020 0.9841 1.0087 1.0081 1.0092 1.0172 0.9961 1.0070 1.0141 0.9977 1.0011 1.0088 1.0053 0.9929 0.9898 0.9945 1.1449 1.9606 2.1343 2.9371 3.4044 3.8473 3.8861 3.8772 3.9730 4.1360 3.8517 3.8181 3.9476 3.9515 4.0470 3.9748 3.9220 1.0211 1.0041 1.0020 0.9841 1.0087 1.0081 1.0092 1.0172 0.9961 1.0070 1.0141 0.9977 1.0011 1.0088 1.0053 0.9929 0.9898 0.9945 -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 1.0188 0.9723 0.9494 1.9950 0.9233 0.8868 1.1826 1.3262 1.2841 0.9525 0.9760 1.0015 0.1179 1.4026 0.9641 1.4002 0.9785 0.9802 0.9964 0.9583 1.4476 0.9675 1.4387 0.9711 0.9920 1.0097 0.9759 0.9941 1.0006 0.9746 0.9791 0.9973 0.9827 0.9818 0.9800 0.9857 0 15 1 8 1 16 2 9 3 4 3 5 3 9 4 6 4 7 5 8 5 17 5 18 6 7 6 10 6 12 7 11 7 13 8 19 8 20 9 15 10 14 10 21 11 14 11 22 12 23 12 24 12 25 13 26 13 27 13 28 14 29 15 30 15 31 16 32 16 33 16 34 -0.020827621 -1171.722280779564 10.30536 -10.45925 -0.15390 -18.22214 16.43298 -1.78916 -3.10645 2.91535 -0.19111 1.80591 4.59025