Orca 4.2.1 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 Cl Cl Cl O O N N N 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 1 1 1 2 2 3 3 3 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 5 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 970 ENuc 2409.7236134222 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.892e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.636 sec 17 17 17 8 8 7 7 7 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 1 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2276.63820688 2409.72361342 -4686.36182030 -7917.87656727 3231.51474697 -4547.51939385 2270.88118697 2.00253515 96.999826858748 96.999826858748 193.999653717496 -149.628694894760 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 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62.5605 62.7450 62.9930 63.2450 63.4912 63.6025 63.8506 64.0507 64.2354 64.2661 64.4528 64.6542 64.7861 65.1075 65.3748 65.7637 65.8780 65.9819 66.1830 66.2440 66.2679 66.5367 66.6930 66.8584 67.2182 67.6259 67.6806 67.9926 68.2017 68.5063 68.8602 69.0197 69.2171 69.5281 70.1640 70.2255 70.6618 70.9296 71.5956 71.7137 72.1675 72.3826 72.9267 73.1237 73.3238 73.7750 74.0379 74.1818 74.4203 74.6239 74.8558 75.0050 75.1980 75.2905 75.6202 75.6698 76.0212 76.3256 76.6048 76.7343 77.0332 77.1215 77.3473 77.9620 78.1160 78.6348 78.8533 78.9819 79.1590 79.3063 79.4454 79.7731 79.9102 80.1420 80.3032 80.4782 80.6421 80.7633 80.8868 80.9814 81.2652 81.4110 81.4775 81.6953 81.7709 81.8754 81.9103 82.1524 82.3091 82.4963 82.7065 83.0499 83.0687 83.1055 83.4335 83.4960 83.6362 83.7060 83.8300 83.9856 84.2104 84.4273 84.6637 84.7620 84.8907 85.0274 85.2910 85.5751 85.6941 85.8914 86.0514 86.2253 86.3427 86.4560 86.5494 86.8614 87.1203 87.2625 87.3790 87.7350 87.8573 87.9437 88.0883 88.1787 88.2828 88.3590 88.3944 88.5314 88.6541 88.9727 89.2093 89.2393 89.3283 89.4633 89.6657 89.7048 89.8204 89.9936 90.1659 90.3190 90.5236 90.9605 91.3472 91.3827 91.4625 91.4676 91.7952 91.8902 92.1151 92.2914 92.4396 92.6825 92.7823 92.8926 93.1677 93.2383 93.4687 93.5811 93.9322 94.2451 94.6030 94.6891 95.0717 95.1893 95.4292 95.5298 95.7538 95.9646 96.1165 96.2332 96.4582 96.5550 96.6829 96.7826 97.0328 97.2642 97.3729 97.6053 97.7869 97.9174 98.2327 98.4331 98.6994 98.9623 99.0901 99.2505 99.4715 99.7752 100.0647 100.2274 100.6483 100.7020 100.8193 101.0008 101.0937 101.2656 101.3441 101.5534 101.6741 101.9907 102.1748 102.2978 102.7785 102.9799 103.0490 103.1982 103.2691 103.7403 104.0012 104.0087 104.3438 104.4016 104.6031 104.8869 105.0069 105.1738 105.3672 105.4806 105.7478 105.8620 106.0509 106.2018 106.3660 106.9398 107.2861 107.5961 107.7731 107.9850 108.1240 108.2505 108.4163 108.5583 108.8503 108.9638 109.1605 109.3218 109.7605 109.8768 109.9299 110.3540 110.7410 110.9370 111.1182 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