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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl F F F 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 C H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-4.6388,2.6875,-.5255;-2.6469,2.5981,-3.85;-4.4032,3.7227,-3.3161;-4.4709,1.5767,-3.3327;1.4191,.429,.4595;.9419,1.6879,-1.321;2.9227,-3.9206,2.9247;1.4938,-1.784,-2.1195;-.5892,3.4372,.7827;-1.6296,2.5023,.235;-.2964,1.9532,.7261;.1174,4.4132,-.1255;-.8472,3.9959,2.1627;-2.0263,2.5154,-1.178;.7179,1.3814,-.1817;-3.2856,2.5992,-1.5938;2.4611,-.2074,-.2682;-3.6997,2.6234,-3.0352;3.2726,-1.03,.6997;1.9011,-1.0686,-1.3182;2.6697,-2.0927,1.3639;4.6079,-.7304,.9098;3.4241,-2.8713,2.2285;5.3497,-1.5081,1.7902;4.7684,-2.5761,2.4444;1.7565,-4.5208,2.527;.7279,-4.6138,3.4502;1.6249,-5.0687,1.2578;-.4441,-5.2688,3.1001;.4435,-5.707,.9157;-.5929,-5.811,1.8329;-2.4418,2.2817,.9175;-.3553,1.4352,1.6759;-.4859,5.3168,-.2229;1.0761,4.7026,.3081;.3103,4.034,-1.1244;.0896,4.2654,2.6532;-1.4627,4.8944,2.1004;-1.3662,3.2831,2.8044;-1.2532,2.4621,-1.9331;3.0993,.5369,-.7545;1.6237,-2.3151,1.1933;5.0734,.097,.3899;6.3942,-1.2838,1.9593;5.3436,-3.1923,3.1229;.8522,-4.184,4.4354;2.4342,-4.9969,.5423;-1.2462,-5.3479,3.8219;.3365,-6.1276,-.075;-1.5106,-6.3143,1.5603; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3084.8132087855 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 7.215e-06 Time for diagonalization 0.366 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.283 sec Total time needed 0.666 sec 17 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-4.6388,2.6875,-.5255;-2.6469,2.5981,-3.85;-4.4032,3.7227,-3.3161;-4.4709,1.5767,-3.3327;1.4191,.429,.4595;.9419,1.6879,-1.321;2.9227,-3.9206,2.9247;1.4938,-1.784,-2.1195;-.5892,3.4372,.7827;-1.6296,2.5023,.235;-.2964,1.9532,.7261;.1174,4.4132,-.1255;-.8472,3.9959,2.1627;-2.0263,2.5154,-1.178;.7179,1.3814,-.1817;-3.2856,2.5992,-1.5938;2.4611,-.2074,-.2682;-3.6997,2.6234,-3.0352;3.2726,-1.03,.6997;1.9011,-1.0686,-1.3182;2.6697,-2.0927,1.3639;4.6079,-.7304,.9098;3.4241,-2.8713,2.2285;5.3497,-1.5081,1.7902;4.7684,-2.5761,2.4444;1.7565,-4.5208,2.527;.7279,-4.6138,3.4502;1.6249,-5.0687,1.2578;-.4441,-5.2688,3.1001;.4435,-5.707,.9157;-.5929,-5.811,1.8329;-2.4418,2.2817,.9175;-.3553,1.4352,1.6759;-.4859,5.3168,-.2229;1.0761,4.7026,.3081;.3103,4.034,-1.1244;.0896,4.2654,2.6532;-1.4627,4.8944,2.1004;-1.3662,3.2831,2.8044;-1.2532,2.4621,-1.9331;3.0993,.5369,-.7545;1.6237,-2.3151,1.1933;5.0734,.097,.3899;6.3942,-1.2838,1.9593;5.3436,-3.1923,3.1229;.8522,-4.184,4.4354;2.4342,-4.9969,.5423;-1.2462,-5.3479,3.8219;.3365,-6.1276,-.075;-1.5106,-6.3143,1.5603; 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 4 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:-4.6388,2.6875,-.5255;-2.6469,2.5981,-3.85;-4.4032,3.7227,-3.3161;-4.4709,1.5767,-3.3327;1.4191,.429,.4595;.9419,1.6879,-1.321;2.9227,-3.9206,2.9247;1.4938,-1.784,-2.1195;-.5892,3.4372,.7827;-1.6296,2.5023,.235;-.2964,1.9532,.7261;.1174,4.4132,-.1255;-.8472,3.9959,2.1627;-2.0263,2.5154,-1.178;.7179,1.3814,-.1817;-3.2856,2.5992,-1.5938;2.4611,-.2074,-.2682;-3.6997,2.6234,-3.0352;3.2726,-1.03,.6997;1.9011,-1.0686,-1.3182;2.6697,-2.0927,1.3639;4.6079,-.7304,.9098;3.4241,-2.8713,2.2285;5.3497,-1.5081,1.7902;4.7684,-2.5761,2.4444;1.7565,-4.5208,2.527;.7279,-4.6138,3.4502;1.6249,-5.0687,1.2578;-.4441,-5.2688,3.1001;.4435,-5.707,.9157;-.5929,-5.811,1.8329;-2.4418,2.2817,.9175;-.3553,1.4352,1.6759;-.4859,5.3168,-.2229;1.0761,4.7026,.3081;.3103,4.034,-1.1244;.0896,4.2654,2.6532;-1.4627,4.8944,2.1004;-1.3662,3.2831,2.8044;-1.2532,2.4621,-1.9331;3.0993,.5369,-.7545;1.6237,-2.3151,1.1933;5.0734,.097,.3899;6.3942,-1.2838,1.9593;5.3436,-3.1923,3.1229;.8522,-4.184,4.4354;2.4342,-4.9969,.5423;-1.2462,-5.3479,3.8219;.3365,-6.1276,-.075;-1.5106,-6.3143,1.5603; 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15.3796 15.4041 15.5474 15.7141 15.8569 15.8805 15.9494 16.0658 16.2033 16.2680 16.3113 16.4456 16.4592 16.5560 16.7428 16.9036 16.9343 17.0095 17.1365 17.2300 17.3077 17.4320 17.4851 17.5345 17.6651 17.7890 18.1623 18.4339 18.6076 18.6242 18.7168 18.8770 19.1317 19.1739 19.3671 19.4458 19.6776 19.8536 19.9865 20.1275 20.1785 20.2593 20.4130 20.4902 20.5628 20.7028 20.7469 20.8444 21.0065 21.2694 21.3157 21.3780 21.4066 21.5701 21.6475 21.7789 21.8024 21.9733 22.0731 22.3844 22.5162 22.6666 22.7955 22.8916 22.9311 23.1014 23.2261 23.2628 23.3735 23.4452 23.6409 23.7335 23.8479 23.9983 24.0818 24.2029 24.2387 24.5398 24.6190 24.6987 24.7873 24.9805 25.0937 25.1375 25.3359 25.4371 25.5324 25.6890 26.0005 26.1080 26.2860 26.4201 26.5126 26.5712 26.7083 26.8146 26.8716 27.0390 27.2506 27.3392 27.5357 27.5956 27.7108 27.7454 27.8265 28.0223 28.1992 28.2621 28.4024 28.6066 28.6818 28.7915 28.8770 29.0190 29.1538 29.2254 29.3077 29.4626 29.7005 29.8008 29.8429 29.9507 30.1164 30.2338 30.4096 30.5377 30.6206 30.7029 30.7720 30.9602 31.1585 31.1833 31.3933 31.6684 31.7773 31.8628 31.9170 31.9453 32.3118 32.5419 32.5979 32.7830 32.9237 33.0918 33.1385 33.2839 33.3453 33.3996 33.5916 33.7833 33.9747 34.1844 34.2546 34.4110 34.5399 34.5857 34.7149 35.0207 35.0854 35.2953 35.4659 35.5089 35.6496 35.7092 35.8212 35.9529 36.1037 36.2383 36.3948 36.5786 36.6763 36.6997 36.8953 37.0706 37.1694 37.3530 37.3803 37.4620 37.6148 37.7196 37.8096 37.8787 38.0203 38.1470 38.2257 38.4155 38.5656 38.6093 38.6707 38.8331 38.9307 39.0525 39.1568 39.1967 39.3769 39.5431 39.6678 39.9278 40.0721 40.1541 40.2084 40.3493 40.5540 40.7040 40.8351 40.9455 41.2217 41.3847 41.4504 41.6154 41.8288 41.9694 42.1814 42.3301 42.3631 42.5347 42.6751 42.8238 42.8512 42.9859 43.1058 43.3130 43.3871 43.5188 43.7481 43.9573 44.0931 44.1362 44.1825 44.2487 44.5498 44.6801 44.8513 44.9844 44.9896 45.2195 45.3743 45.5177 45.6064 45.8476 45.8989 46.0929 46.1288 46.2704 46.5392 46.8178 46.8364 46.9827 47.2244 47.3843 47.5718 47.6336 47.7721 47.9451 48.2100 48.2917 48.5255 48.7367 49.0879 49.1638 49.2390 49.4651 49.5770 49.7496 49.9549 50.0222 50.2838 50.3753 50.7038 50.8286 50.9008 51.0952 51.1330 51.4360 51.5117 51.7912 52.0417 52.3979 52.4804 52.6665 52.7479 52.8392 52.9394 53.0256 53.0956 53.2617 53.5103 53.5975 54.0785 54.3581 54.5411 54.7050 55.0966 55.2072 55.4454 55.5307 55.7190 55.8864 55.9906 56.1130 56.2865 56.4175 56.5745 56.7145 57.0571 57.1816 57.2947 57.3802 57.5348 57.8502 58.1276 58.1570 58.5875 58.9239 59.0847 59.1775 59.3895 59.4650 59.5526 59.9180 60.0332 60.2796 60.5148 60.5823 60.6757 60.7847 61.0244 61.3222 61.6147 61.7748 62.0002 62.2144 62.5519 63.0435 63.1012 63.1602 63.4243 63.5779 63.7530 63.8473 64.0576 64.2431 64.3369 64.5798 64.6955 64.8750 65.1239 65.2969 65.3674 65.5460 65.7804 65.9192 66.0413 66.4102 66.5620 66.6634 66.8684 67.0245 67.0917 67.2576 67.3745 67.4781 67.6571 67.7732 67.8998 68.1422 68.3498 68.6790 68.9663 69.0746 69.4562 69.6320 69.9610 70.3011 70.6027 70.9280 71.0551 71.2745 71.4315 71.5871 72.0033 72.2133 72.6476 72.7727 72.8357 72.9453 73.0870 73.2297 73.4843 73.5727 73.7651 73.8954 73.9701 74.3560 74.5708 74.7975 75.0015 75.0726 75.2664 75.4531 75.6861 75.8555 76.1005 76.2629 76.3204 76.4998 76.5992 76.7611 77.0736 77.1555 77.2207 77.5383 77.8071 77.8173 77.9143 78.1683 78.4049 78.4758 78.5406 78.6380 78.7847 78.9404 78.9749 79.0164 79.1408 79.3660 79.4122 79.5225 79.6356 79.7855 79.8855 80.0172 80.2006 80.3521 80.5480 80.6782 80.7483 81.0523 81.2119 81.3000 81.4509 81.5727 81.7019 81.8136 81.8903 82.0811 82.2651 82.2832 82.4959 82.6784 82.8220 82.9817 83.0571 83.1754 83.2641 83.4468 83.5801 83.6797 83.8300 83.9828 84.1746 84.2969 84.3518 84.5119 84.5691 84.7028 84.7767 84.9615 85.0201 85.0814 85.1347 85.1937 85.3131 85.4243 85.5880 85.6169 85.7462 85.9771 86.1025 86.1784 86.3514 86.4456 86.5372 86.8504 86.9832 87.0198 87.2203 87.2595 87.5080 87.6664 87.7742 87.8669 87.9612 88.0233 88.0849 88.2180 88.3462 88.4070 88.7079 88.8092 88.9039 88.9950 89.0725 89.1423 89.1760 89.2704 89.3228 89.4224 89.5502 89.6654 89.7024 89.8309 90.0429 90.2723 90.3744 90.5794 90.8134 90.9045 91.2151 91.3869 91.5256 91.5590 91.7727 91.8649 91.9661 92.0231 92.1177 92.2402 92.3977 92.4537 92.5248 92.6134 92.6861 92.7817 93.0050 93.0735 93.3064 93.3781 93.4713 93.5755 93.6126 93.7115 93.8226 93.9480 94.0406 94.1914 94.4793 94.4993 94.8438 94.9165 94.9577 95.1117 95.1997 95.2686 95.4009 95.5501 95.7728 95.8900 96.0453 96.1250 96.1700 96.3681 96.4260 96.6445 96.6867 96.8899 96.9565 97.1047 97.1645 97.3315 97.6241 97.8112 97.9833 98.0974 98.1429 98.1756 98.2691 98.4385 98.5309 98.6818 98.9522 99.0265 99.2829 99.2883 99.5315 99.8831 99.9168 100.2008 100.3833 100.5335 100.7373 100.8146 100.8981 101.2630 101.4596 101.7489 101.8879 102.0553 102.1994 102.4099 102.6906 102.7681 102.9565 103.1654 103.2250 103.4869 103.6276 103.9408 104.1801 104.2593 104.5557 104.6431 104.7622 104.8986 105.1252 105.2616 105.3858 105.4497 105.5091 105.6271 105.7025 105.9365 106.0505 106.0936 106.3677 106.4637 106.5132 106.6063 106.9190 107.1398 107.2424 107.2594 107.3556 107.4382 107.7880 107.9777 108.0531 108.0897 108.3339 108.5386 108.7259 108.9642 109.0364 109.1137 109.1748 109.3507 109.4422 109.5456 109.7955 109.9610 110.1103 110.2849 110.4825 110.5096 110.6915 110.8014 110.9219 111.0120 111.1249 111.3163 111.3240 111.4645 111.6716 111.8975 112.0124 112.1897 112.4223 112.4830 112.6194 112.7118 112.8719 113.0464 113.2259 113.3958 113.6923 113.8043 114.0830 114.2022 114.3452 114.5570 114.6749 114.8883 115.0598 115.1340 115.3235 115.4160 115.5541 115.6104 115.9013 115.9750 116.0930 116.1647 116.3112 116.4480 116.6647 116.7976 117.0296 117.0636 117.2070 117.3067 117.5857 117.8981 117.9261 117.9782 118.1819 118.3690 118.3904 118.4155 118.6716 118.7747 118.9569 119.1169 119.4490 119.6343 119.7969 119.9202 120.0383 120.0769 120.2221 120.4991 120.6776 120.7389 121.0374 121.1091 121.3190 121.4615 121.5652 121.9755 122.2338 122.5723 122.6211 122.8441 123.0753 123.2044 123.7533 123.9021 124.2367 124.2823 124.8541 125.2423 125.3863 125.5047 125.8442 126.0458 126.4497 126.4827 126.6108 126.9318 127.0960 127.4880 127.8959 127.9330 128.4507 128.5381 128.7334 128.8809 129.0759 129.2279 129.2617 129.2925 129.6378 129.6967 129.8826 130.2296 130.3573 130.4485 130.8792 130.9762 131.4325 131.5975 131.6336 131.9687 132.1144 132.4304 132.5816 132.6560 132.9679 133.1910 133.2511 133.6479 133.7636 133.9941 134.6143 134.7940 135.1092 135.2975 135.6112 136.1393 136.3775 136.6752 136.7542 137.0621 137.3785 137.7190 137.8177 137.9329 138.1627 138.3447 138.4774 138.9610 139.3293 139.3954 139.6318 140.2323 140.3787 140.7497 141.0355 141.5308 141.5641 142.2638 142.3948 142.5290 142.9941 143.2509 143.9144 144.0371 144.1667 144.2323 144.3222 144.5508 144.6389 145.0204 145.3725 145.4083 145.6109 145.9065 145.9593 146.0220 146.4887 146.6488 146.8110 147.4443 147.5614 147.7452 148.0766 148.0923 148.4918 148.6408 148.8489 148.9920 149.5840 149.7295 149.8518 150.2677 150.3091 150.5655 150.6691 151.6370 151.8135 152.0643 152.2272 152.4002 152.8383 153.1324 153.4850 154.2281 154.3034 155.1072 155.2299 156.0052 156.0621 156.5942 156.7293 156.8198 157.3702 157.4460 158.0544 158.4085 158.7114 158.8899 159.0299 159.7343 159.8299 160.1530 161.0137 161.4075 161.6201 162.1857 162.7885 163.3180 163.9729 164.3934 166.4228 167.1258 167.7634 168.6461 170.5530 171.5088 172.1259 172.4257 173.2951 174.6162 175.7443 177.2476 178.3359 179.2368 181.4804 182.1923 185.1545 186.2992 186.7242 187.2947 187.5125 188.5782 188.7307 188.9625 189.0227 189.0785 189.1006 189.1143 189.2895 189.6113 189.6972 191.7499 192.2432 192.5600 192.5910 193.1429 193.2359 194.6312 195.2007 195.6042 196.3178 196.8596 199.2128 201.7088 203.0938 203.2815 204.1544 205.1710 206.5450 206.9966 207.0506 209.4590 209.7340 222.0280 223.5398 223.5640 226.9873 227.9178 228.5730 228.6766 229.2760 232.6976 233.4024 235.1984 239.0327 241.1356 241.7711 244.4199 245.8237 247.0988 247.5909 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