Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.7296,-2.514,-.458;-2.8167,3.2011,-.0028;-1.0172,3.7394,1.1016;-3.5661,-.9624,-1.2351;-3.5992,-2.8178,.0143;-.8776,1.0667,.0513;2.4664,-1.3079,-.8821;.0788,.849,1.1107;-1.8024,.1083,-.1985;-.7732,2.2678,-.7337;-2.8191,.2194,-1.3038;1.2481,-.0268,.731;-1.9857,-1.0754,.4133;-1.4945,3.4619,-.1382;-3.1036,-1.7594,-.2233;2.2328,-.3085,1.6748;1.4227,-.5642,-.5344;3.3202,-1.0829,1.329;3.3774,-1.5527,.0215;-.4416,.4239,1.9739;.4533,1.8158,1.4469;.2807,2.5306,-.8626;-1.1586,2.107,-1.743;-3.4722,1.0854,-1.175;-2.3403,.2975,-2.2872;-1.4312,-1.5123,1.2272;-1.3771,4.3547,-.7594;2.1516,.0791,2.6839;.6898,-.3996,-1.3155;4.0985,-1.3165,2.0405; 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 1054 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 754 ENuc 1550.8160152560 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 2.542e-05 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.319 sec 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.7296,-2.514,-.458;-2.8167,3.2011,-.0028;-1.0172,3.7394,1.1016;-3.5661,-.9624,-1.2351;-3.5992,-2.8178,.0143;-.8776,1.0667,.0513;2.4664,-1.3079,-.8821;.0788,.849,1.1107;-1.8024,.1083,-.1985;-.7732,2.2678,-.7337;-2.8191,.2194,-1.3038;1.2481,-.0268,.731;-1.9857,-1.0754,.4133;-1.4945,3.4619,-.1382;-3.1036,-1.7594,-.2233;2.2328,-.3085,1.6748;1.4227,-.5642,-.5344;3.3202,-1.0829,1.329;3.3774,-1.5527,.0215;-.4416,.4239,1.9739;.4533,1.8158,1.4469;.2807,2.5306,-.8626;-1.1586,2.107,-1.743;-3.4722,1.0854,-1.175;-2.3403,.2975,-2.2872;-1.4312,-1.5123,1.2272;-1.3771,4.3547,-.7594;2.1516,.0791,2.6839;.6898,-.3996,-1.3155;4.0985,-1.3165,2.0405; 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 4 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.7296,-2.514,-.458;-2.8167,3.2011,-.0028;-1.0172,3.7394,1.1016;-3.5661,-.9624,-1.2351;-3.5992,-2.8178,.0143;-.8776,1.0667,.0513;2.4664,-1.3079,-.8821;.0788,.849,1.1107;-1.8024,.1083,-.1985;-.7732,2.2678,-.7337;-2.8191,.2194,-1.3038;1.2481,-.0268,.731;-1.9857,-1.0754,.4133;-1.4945,3.4619,-.1382;-3.1036,-1.7594,-.2233;2.2328,-.3085,1.6748;1.4227,-.5642,-.5344;3.3202,-1.0829,1.329;3.3774,-1.5527,.0215;-.4416,.4239,1.9739;.4533,1.8158,1.4469;.2807,2.5306,-.8626;-1.1586,2.107,-1.743;-3.4722,1.0854,-1.175;-2.3403,.2975,-2.2872;-1.4312,-1.5123,1.2272;-1.3771,4.3547,-.7594;2.1516,.0791,2.6839;.6898,-.3996,-1.3155;4.0985,-1.3165,2.0405; -1383.84679319 1550.81601526 -2934.66280845 -4979.60823635 2044.94542790 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25.5872 25.9424 26.1010 26.2986 26.4588 26.6947 26.8796 27.1814 27.3229 27.6405 27.8196 27.9240 28.1283 28.6101 28.7902 28.8555 28.8805 29.4566 29.5948 29.8981 30.2389 30.3503 30.7536 30.8461 31.0129 31.2142 31.3580 31.4558 31.5672 31.7855 32.0588 32.5809 32.6251 32.8782 33.0684 33.1533 33.4194 33.5229 33.6985 34.0038 34.3886 34.7986 35.0865 35.2557 35.5220 35.5788 36.0893 36.1709 36.3072 36.3716 36.9836 37.1644 37.3468 37.7618 37.9540 38.1936 38.4873 38.8568 39.0118 39.2371 39.3801 39.5683 39.7183 39.9548 40.5441 40.6280 40.8991 41.1626 41.4467 41.4879 41.7485 41.9181 42.1583 42.3026 42.4222 42.6668 43.0693 43.3454 43.3740 43.5680 43.7673 44.0844 44.3923 44.5106 44.8265 45.2111 45.3436 45.4902 45.6468 45.8789 46.0989 46.6572 47.1274 47.2968 47.5460 48.1381 48.2198 48.5600 49.0470 49.3677 49.5142 49.6375 49.9154 50.1762 50.5133 50.6366 51.0584 51.1300 51.3206 51.6008 51.9281 52.2719 52.5036 52.5809 53.1621 53.5563 53.7171 54.1014 54.4407 54.6253 54.9856 55.1219 55.3062 55.6893 55.7579 55.9794 56.3576 56.6230 56.9784 57.3489 57.6681 57.7728 58.6098 58.8064 59.3368 59.3503 59.4187 59.6298 59.7966 59.9046 60.1422 60.6512 60.9566 61.4512 61.5778 62.0462 62.7200 62.8123 63.0562 63.5091 63.8296 64.0205 64.1586 64.5126 64.6583 64.7152 64.8014 64.8725 65.4564 65.8080 66.0656 66.1460 66.6297 66.8012 66.9680 67.6718 67.7245 68.2164 68.6046 68.7579 69.8744 69.9379 70.2803 70.4628 70.9805 71.6617 72.1660 72.3107 72.4469 72.8023 72.8829 73.2454 73.4345 74.1087 74.1819 74.4675 74.8294 75.1075 75.3916 75.7143 76.3110 76.6272 76.7279 76.8565 77.0930 77.1418 77.3449 77.6496 77.9354 78.3078 78.5210 78.7877 79.2594 79.4004 79.5854 79.6245 79.8562 80.3681 80.5316 80.7178 80.9427 81.3663 81.5958 81.6747 81.8250 82.2200 82.7120 82.9520 83.0894 83.2132 83.3500 83.7044 83.8524 83.9770 84.3209 84.5931 84.6821 84.8471 85.0177 85.2602 85.3942 85.5063 85.9253 86.1751 86.2938 86.3938 86.8000 86.9708 87.2060 87.6320 87.7834 88.0044 88.0900 88.4727 88.5711 88.6252 88.8684 88.9643 89.1108 89.4190 89.6537 89.7154 90.0629 90.3424 90.4621 90.5007 90.6132 90.7328 90.9817 91.3750 91.4836 91.8706 92.1494 92.2069 92.2893 92.5396 92.7408 92.9004 93.0491 93.3169 93.4707 93.9755 94.1680 94.2377 94.8675 95.0582 95.1931 95.4809 95.8238 95.9000 96.0531 96.1232 96.8164 96.8318 97.2041 97.5064 97.6130 97.7679 97.9318 97.9799 98.4088 98.6961 98.8255 99.3252 99.4460 99.7598 99.9630 100.1241 100.2423 100.9594 101.0919 101.5011 101.8427 101.9681 102.3784 102.9430 103.0855 103.5196 103.8553 103.9692 104.3105 104.3724 104.5638 105.0246 105.2113 105.4071 105.5078 105.8750 106.1062 106.4346 106.8195 106.9602 106.9846 107.1079 107.5994 107.7815 108.1001 108.2227 108.6381 108.7311 108.9936 109.2755 109.5345 109.7789 110.1050 110.2004 110.4437 110.7150 111.1243 111.2514 111.4840 112.0328 112.1222 112.5130 112.7907 113.2259 113.5201 113.7637 113.7808 113.9973 114.3889 114.7082 114.9218 115.2317 115.3388 115.7369 115.7840 116.1807 116.6787 117.0218 117.1005 117.4514 117.9215 118.1362 118.4719 118.7744 119.0366 119.8076 119.9773 120.3162 120.3882 120.8097 121.1881 121.2723 121.6350 122.0544 122.4357 122.8376 122.9853 123.4777 123.6028 123.8420 124.7854 124.9508 125.7500 125.8428 126.2771 126.3955 127.0115 127.6620 128.2185 128.8672 129.3143 129.9199 130.2464 130.8941 131.0713 131.1996 131.4791 131.7960 132.2292 132.3404 132.5720 132.7298 133.4903 133.6840 134.0184 134.7087 135.0126 135.0832 135.8960 136.0584 136.3433 136.7766 137.0983 137.8062 137.8919 138.1977 138.3062 138.4681 139.1437 139.7845 140.6552 141.2112 141.4797 141.9470 142.5778 142.9026 143.0881 143.4409 144.1509 144.4475 144.6013 144.8839 144.9769 145.3282 145.8020 146.3434 146.7639 147.1248 147.4194 148.1246 148.7342 148.7999 149.1650 149.7457 150.5448 150.8201 150.9932 151.3224 151.4879 151.6979 152.1353 152.5048 153.0553 153.3986 153.9717 154.4770 155.0320 155.4990 155.9554 156.2353 156.4201 157.0121 157.0967 158.2853 158.6321 158.8762 159.6317 160.9030 162.4450 163.1370 164.1702 165.2912 166.4535 167.0245 167.4703 169.2289 169.7865 171.7744 173.6089 173.8928 176.7344 177.2483 179.2176 180.1197 181.3206 185.4055 188.5451 188.7130 188.7799 188.9829 189.0396 189.2005 189.9746 190.3497 192.1932 192.4706 193.0653 195.0942 195.6318 197.2691 198.1533 201.0390 201.1893 201.4552 203.0512 203.4574 206.8482 207.8913 221.4904 222.6219 223.3005 226.4741 228.7522 228.8776 230.3825 232.1683 234.4192 239.4165 243.2025 245.7456 245.9926 247.9591 248.1562 294.7526 296.7406 312.0014 621.1352 623.8430 627.2723 627.8158 633.8586 635.4891 638.4657 640.8578 641.8598 642.4732 646.7361 648.3902 708.7598 889.1786 906.8926 1198.7656 1206.2354 1558.4918 1560.5453 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.059523 -0.195081 -0.200878 -0.252104 -0.325982 -0.110497 -0.260285 -0.058657 0.078529 -0.144823 0.041115 0.019774 -0.279775 0.326403 0.308035 -0.156919 0.020716 -0.152009 0.183233 0.118321 0.123081 0.123908 0.104995 0.107964 0.086226 0.116061 0.086983 0.123979 0.100695 0.126517 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 17.0595 9.1951 9.2009 8.2521 8.3260 7.1105 7.2603 6.0587 5.9215 6.1448 5.9589 5.9802 6.2798 5.6736 5.6920 6.1569 5.9793 6.1520 5.8168 0.8817 0.8769 0.8761 0.8950 0.8920 0.9138 0.8839 0.9130 0.8760 0.8993 0.8735 17.0000 9.0000 9.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0595 -0.1951 -0.2009 -0.2521 -0.3260 -0.1105 -0.2603 -0.0587 0.0785 -0.1448 0.0411 0.0198 -0.2798 0.3264 0.3080 -0.1569 0.0207 -0.1520 0.1832 0.1183 0.1231 0.1239 0.1050 0.1080 0.0862 0.1161 0.0870 0.1240 0.1007 0.1265 1.2402 1.0854 1.0797 2.1282 2.1960 3.0342 3.0953 3.8136 3.8212 3.9262 4.0031 3.5439 3.7645 4.1043 4.4166 4.0433 4.0556 3.9922 4.1472 0.9935 1.0047 1.0024 1.0110 0.9985 0.9877 1.0197 0.9895 1.0078 1.0124 1.0140 1.2402 1.0854 1.0797 2.1282 2.1960 3.0342 3.0953 3.8136 3.8212 3.9262 4.0031 3.5439 3.7645 4.1043 4.4166 4.0433 4.0556 3.9922 4.1472 0.9935 1.0047 1.0024 1.0110 0.9985 0.9877 1.0197 0.9895 1.0078 1.0124 1.0140 -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 1.1242 1.0622 1.0555 1.0083 1.0982 2.1089 0.8805 1.1717 0.9093 1.4883 1.4917 0.8782 1.0112 0.9917 0.9609 1.5873 0.9753 0.9759 0.9820 0.9739 0.9772 1.3786 1.3477 1.1290 0.9811 1.0022 1.4915 0.9773 1.0259 1.3803 0.9691 0 18 1 13 2 13 3 10 3 14 4 14 5 7 5 8 5 9 6 16 6 18 7 11 7 19 7 20 8 10 8 12 9 13 9 21 9 22 10 23 10 24 11 15 11 16 12 14 12 25 13 26 15 17 15 27 16 28 17 18 17 29 -0.014667226 -1383.861460420875 -5.19108 6.63299 1.44191 5.89455 -2.96868 2.92587 0.71500 -0.38836 0.32664 3.27818 8.33248