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 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O N C C C C C C C C C 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 H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 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 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6086,5.3648,1.1558;-2.2962,6.9265,-1.2493;1.6518,1.0062,-.7441;.2273,1.1137,.98;.4508,-3.7505,1.8712;4.9445,.6915,-.8322;-1.8081,1.7477,-1.3238;-1.4571,2.9972,-.5701;-.3514,2.115,-1.1134;-2.4323,.6085,-.5543;-2.3165,1.8423,-2.7432;-1.6434,4.3379,-1.14;.4981,1.3735,-.1603;-2.1176,5.394,-.4902;2.5301,.1961,.034;2.1746,-1.2651,-.0965;3.8777,.4775,-.4646;1.4987,-1.8893,.9386;2.4814,-1.9657,-1.2588;1.1283,-3.2251,.8188;2.1064,-3.2921,-1.3667;1.4298,-3.9325,-.3374;.2805,-5.1077,1.953;-.9821,-5.6375,1.7418;1.3493,-5.9272,2.2872;-1.1767,-7.005,1.874;1.1442,-7.2923,2.411;-.1166,-7.8353,2.2044;-1.5934,2.927,.503;.1673,2.4649,-1.9989;-2.1639,-.3512,-.9995;-3.5189,.6986,-.5917;-2.1383,.5863,.4916;-2.177,.89,-3.2564;-1.81,2.6043,-3.3343;-3.3831,2.0719,-2.7515;-1.3699,4.4954,-2.176;2.4948,.4955,1.0858;1.2428,-1.3477,1.8401;3.0181,-1.4855,-2.067;2.3435,-3.8459,-2.2651;1.1451,-4.9706,-.4444;-1.8034,-4.9809,1.4866;2.3287,-5.4979,2.4556;-2.1627,-7.4209,1.7147;1.9739,-7.9338,2.6762;-.2722,-8.9006,2.3067; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2660.8749924441 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 6.877e-06 Time for diagonalization 0.574 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.549 sec Total time needed 1.136 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6086,5.3648,1.1558;-2.2962,6.9265,-1.2493;1.6518,1.0062,-.7441;.2273,1.1137,.98;.4508,-3.7505,1.8712;4.9445,.6915,-.8322;-1.8081,1.7477,-1.3238;-1.4571,2.9972,-.5701;-.3514,2.115,-1.1134;-2.4323,.6085,-.5543;-2.3165,1.8423,-2.7432;-1.6434,4.3379,-1.14;.4981,1.3735,-.1603;-2.1176,5.394,-.4902;2.5301,.1961,.034;2.1746,-1.2651,-.0965;3.8777,.4776,-.4646;1.4987,-1.8893,.9386;2.4814,-1.9657,-1.2588;1.1283,-3.2251,.8188;2.1064,-3.2921,-1.3667;1.4298,-3.9325,-.3374;.2805,-5.1077,1.953;-.9821,-5.6375,1.7418;1.3493,-5.9272,2.2872;-1.1767,-7.005,1.874;1.1442,-7.2923,2.411;-.1166,-7.8353,2.2044;-1.5934,2.927,.503;.1673,2.4649,-1.9989;-2.1639,-.3512,-.9995;-3.5189,.6985,-.5917;-2.1383,.5863,.4916;-2.177,.89,-3.2564;-1.81,2.6043,-3.3343;-3.3831,2.0719,-2.7515;-1.3699,4.4954,-2.176;2.4948,.4955,1.0858;1.2428,-1.3477,1.8401;3.0181,-1.4855,-2.067;2.3435,-3.8459,-2.2651;1.1451,-4.9706,-.4444;-1.8034,-4.9809,1.4866;2.3287,-5.4979,2.4556;-2.1627,-7.4209,1.7147;1.9739,-7.9338,2.6762;-.2722,-8.9006,2.3067; 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 4 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.6086,5.3648,1.1558;-2.2962,6.9265,-1.2493;1.6518,1.0062,-.7441;.2273,1.1137,.98;.4508,-3.7505,1.8712;4.9445,.6915,-.8322;-1.8081,1.7477,-1.3238;-1.4571,2.9972,-.5701;-.3514,2.115,-1.1134;-2.4323,.6085,-.5543;-2.3165,1.8423,-2.7432;-1.6434,4.3379,-1.14;.4981,1.3735,-.1603;-2.1176,5.394,-.4902;2.5301,.1961,.034;2.1746,-1.2651,-.0965;3.8777,.4775,-.4646;1.4987,-1.8893,.9386;2.4814,-1.9657,-1.2588;1.1283,-3.2251,.8188;2.1064,-3.2921,-1.3667;1.4298,-3.9325,-.3374;.2805,-5.1077,1.953;-.9821,-5.6375,1.7418;1.3493,-5.9272,2.2872;-1.1767,-7.005,1.874;1.1442,-7.2923,2.411;-.1166,-7.8353,2.2044;-1.5934,2.927,.503;.1673,2.4649,-1.9989;-2.1639,-.3512,-.9995;-3.5189,.6986,-.5917;-2.1383,.5863,.4916;-2.177,.89,-3.2564;-1.81,2.6043,-3.3343;-3.3831,2.0719,-2.7515;-1.3699,4.4954,-2.176;2.4948,.4955,1.0858;1.2428,-1.3477,1.8401;3.0181,-1.4855,-2.067;2.3435,-3.8459,-2.2651;1.1451,-4.9706,-.4444;-1.8034,-4.9809,1.4866;2.3287,-5.4979,2.4556;-2.1627,-7.4209,1.7147;1.9739,-7.9338,2.6762;-.2722,-8.9006,2.3067; 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16.3280 16.4497 16.5786 16.6272 16.7152 16.8414 16.9408 17.1284 17.2753 17.5237 17.5602 17.7150 17.8037 17.9505 18.0288 18.4094 18.5115 18.6262 18.7771 18.8320 18.9955 19.1864 19.2176 19.3735 19.5391 19.7230 19.7558 19.9577 19.9690 20.1481 20.2469 20.3641 20.5210 20.5680 20.6955 20.9038 21.0028 21.0649 21.2520 21.3356 21.4313 21.5311 21.6132 21.7167 21.8330 21.8379 22.2335 22.3076 22.5997 22.6275 22.8370 22.9365 23.0858 23.1674 23.1875 23.4167 23.4221 23.6207 23.7034 23.8795 23.9580 24.2443 24.3339 24.4457 24.5418 24.7314 24.8572 24.9539 25.1607 25.2985 25.5797 25.8196 25.9154 26.1629 26.2953 26.5683 26.5963 26.6823 26.9753 27.0647 27.1936 27.4689 27.5199 27.7235 27.8623 27.9306 28.0424 28.1069 28.3062 28.4118 28.5199 28.7239 28.9131 29.0062 29.0192 29.1818 29.2457 29.3531 29.5027 29.5983 29.6833 29.8350 30.0804 30.1565 30.2692 30.3500 30.5542 30.8851 30.9744 31.1129 31.1766 31.3614 31.4989 31.7198 31.8084 31.8447 32.0057 32.2223 32.2660 32.4292 32.4728 32.5957 32.7744 32.8565 33.1689 33.2698 33.4813 33.6260 33.8168 34.0031 34.0644 34.2096 34.4367 34.5133 34.6009 34.7142 34.8717 34.9585 35.1957 35.2061 35.2929 35.5084 35.6672 35.8885 35.9215 36.0117 36.1420 36.3069 36.4023 36.5652 36.6209 36.7826 37.0404 37.1513 37.2609 37.4287 37.5268 37.7001 37.7329 37.8938 38.0368 38.1992 38.2307 38.4205 38.4995 38.6527 38.6626 38.8925 38.9680 39.0353 39.2791 39.4281 39.5261 39.5986 39.7736 39.9793 40.1722 40.3550 40.4446 40.6955 40.8178 40.9337 40.9668 41.0809 41.2762 41.4604 41.6007 41.6977 41.8656 42.0514 42.1277 42.3301 42.3967 42.6475 42.7289 42.8441 43.0064 43.0269 43.3293 43.3582 43.5208 43.7553 43.7973 43.8940 44.0610 44.2015 44.2223 44.3639 44.4150 44.6837 44.8351 44.9249 45.2288 45.3373 45.3988 45.4673 45.7154 45.9412 46.1622 46.2653 46.3834 46.6567 46.7369 46.9753 47.0509 47.1000 47.4363 47.6279 47.6846 47.8911 47.9945 48.2302 48.3798 48.4836 48.6586 48.7509 48.9316 49.0326 49.2679 49.6238 49.8848 50.0140 50.0579 50.2131 50.5709 50.6481 50.7450 50.7810 51.0469 51.1756 51.2319 51.3662 51.5480 51.6381 51.8856 52.2192 52.2983 52.3763 52.4032 52.4432 52.5985 52.8360 53.0674 53.1099 53.5696 53.7256 54.0727 54.1033 54.5686 54.7723 54.9383 55.1877 55.3404 55.3967 55.7587 55.8222 55.9866 56.3150 56.6387 56.7362 56.8953 56.9757 57.0099 57.4513 57.5458 57.8932 58.0775 58.1696 58.2171 58.5095 58.6470 58.7880 58.9794 59.1037 59.3080 59.4476 59.6604 59.6757 59.8863 59.9859 60.1694 60.4025 60.4406 60.6311 61.1896 61.2564 61.5925 61.7064 61.9720 62.0191 62.3829 62.7491 62.8997 63.0134 63.1324 63.2050 63.3245 63.7341 63.8478 64.0746 64.1360 64.4431 64.6577 64.7324 64.9081 65.1585 65.3797 65.4885 65.7628 65.9101 65.9948 66.0594 66.2060 66.4633 66.6513 66.8576 67.1162 67.4036 67.5467 67.6892 67.8910 68.1124 68.3864 68.6253 68.7479 69.0601 69.3971 69.4775 69.7222 69.9814 70.3271 70.6271 71.1142 71.2520 71.7323 71.9144 72.0673 72.5661 72.8189 72.8908 72.9555 73.2679 73.3816 73.6121 74.0463 74.1670 74.3478 74.4466 74.6305 74.7221 74.9137 75.0365 75.2496 75.4209 75.6934 75.9127 76.2786 76.4462 76.6781 76.8080 76.9000 77.0462 77.1625 77.3349 77.5112 77.6954 77.8782 77.9149 78.1004 78.1842 78.2128 78.5250 78.6710 78.8225 78.9430 79.0306 79.1464 79.2161 79.3094 79.4778 79.5420 79.6500 79.7689 79.9787 80.2018 80.3271 80.4611 80.7576 80.9347 81.0714 81.2372 81.3041 81.5407 81.6810 81.8281 81.8552 81.9141 82.0913 82.2073 82.4345 82.5271 82.6515 82.6729 82.8950 83.1744 83.2425 83.5992 83.6257 83.9138 83.9901 84.0365 84.2754 84.4340 84.4864 84.5512 84.6837 84.8414 84.9988 85.0641 85.1778 85.4475 85.4836 85.5255 85.5837 85.6929 85.8394 85.8864 85.9212 86.1034 86.1594 86.3680 86.5173 86.8550 86.9900 87.1636 87.3438 87.4587 87.5710 87.7947 87.9080 88.0553 88.1428 88.3148 88.4302 88.5080 88.5970 88.6922 88.7748 88.9877 89.1546 89.1640 89.2845 89.4071 89.5411 89.6480 89.7218 89.7597 89.9614 90.0390 90.2135 90.4729 90.6378 90.7759 90.9888 91.1504 91.2351 91.3583 91.4425 91.5319 91.9205 91.9995 92.1980 92.2805 92.3365 92.4318 92.5482 92.6081 92.8530 92.9752 92.9928 93.1303 93.2605 93.3277 93.5152 93.6858 93.7773 93.9114 93.9774 94.1368 94.1910 94.3245 94.4793 94.5245 94.7171 94.7239 94.8683 94.9898 95.0866 95.3482 95.5454 95.6408 95.6791 95.8661 96.1146 96.3555 96.4162 96.6284 96.7426 96.8954 96.9518 97.1398 97.1962 97.4234 97.5199 97.7837 97.8328 98.0079 98.0831 98.2809 98.3579 98.4733 98.5964 98.7087 98.7591 98.9965 99.1328 99.5750 99.6301 100.0122 100.1564 100.2378 100.3033 100.6240 100.7753 100.9762 101.1012 101.3896 101.4161 101.6099 101.9758 102.2446 102.4385 102.5432 102.6966 102.8534 103.1214 103.6089 103.8515 104.0317 104.1779 104.3429 104.3869 104.6112 104.6834 104.8392 105.0900 105.1130 105.1595 105.2160 105.3023 105.4022 105.4978 105.5566 106.0970 106.2180 106.2858 106.3790 106.4485 106.7121 106.9192 107.0112 107.1159 107.2374 107.4711 107.6492 107.8561 107.8901 108.0899 108.3285 108.4018 108.7177 108.8327 109.1698 109.3076 109.5623 109.7128 109.8254 110.0131 110.3480 110.4592 110.5165 110.6529 110.7125 110.7790 110.8046 111.1414 111.2533 111.3883 111.5377 111.6607 111.8442 112.0974 112.3132 112.5170 112.7370 112.8928 113.1143 113.2814 113.3904 113.4954 113.8821 114.0191 114.0892 114.2883 114.4397 114.6512 114.7525 115.1055 115.2699 115.3442 115.5247 115.8060 115.9288 116.0497 116.0849 116.3821 116.4274 116.5378 116.5871 116.9001 116.9939 117.1015 117.3601 117.4105 117.4786 117.5171 117.7701 117.9509 118.1094 118.2535 118.2609 118.4306 118.5954 118.7057 118.7775 118.8496 119.0910 119.5354 119.6680 119.7809 119.9833 120.1503 120.2595 120.3360 120.6180 120.8678 121.0695 121.1313 121.4055 121.6094 121.8143 121.9903 122.1968 122.3485 122.9318 123.1095 123.3728 123.6162 123.7733 123.8614 124.1334 124.4384 124.9744 125.3033 125.5963 125.8364 126.0096 126.3872 126.4884 126.8428 127.0104 127.3101 127.6577 127.9111 128.1095 128.2326 128.4641 128.7249 128.9553 128.9839 129.2785 129.3525 129.5263 129.5836 129.9645 130.2011 130.2705 130.4210 130.6941 130.7786 131.1638 131.2532 131.4614 131.6666 131.7384 132.0527 132.2084 132.3214 132.5365 132.8978 133.0487 133.1078 133.9559 134.2271 134.3531 134.8436 134.9081 134.9931 135.5349 135.7117 135.9776 136.3657 136.6736 136.8955 137.5087 137.5800 137.7376 138.1459 138.1640 138.2127 138.6029 138.8572 139.0754 139.3346 139.6045 140.3602 140.7561 141.0403 141.3316 141.5013 141.8254 142.1679 142.7151 142.9279 143.6794 143.8178 143.8601 144.0204 144.0988 144.3736 144.4938 144.7865 145.0594 145.1443 145.6117 145.7083 145.9176 146.0240 146.1903 146.7020 147.1629 147.2615 147.2899 147.4997 147.9295 148.0371 148.1686 148.4757 148.8001 149.2782 149.3864 149.7302 150.0462 150.2005 150.5052 150.8856 151.1642 151.4664 151.7657 152.0440 152.3065 152.6611 153.2049 153.4795 154.2817 154.5180 154.5855 155.4038 155.6676 156.2013 156.3425 156.8460 157.0210 157.2376 157.4181 157.8321 158.3811 158.9197 159.1600 159.2458 159.4085 159.6036 160.3750 161.0930 161.6183 161.6562 161.7625 163.1682 163.4501 163.7779 164.7130 165.1737 166.5990 168.0480 168.2197 170.0114 171.6651 172.4045 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