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 O O O N N 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 1 2 2 2 3 3 3 3 3 3 4 4 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 6 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4908,-3.5926,.2065;-5.4404,2.1615,-.2961;-5.8794,1.0302,-2.0617;-6.4922,.2801,-.1478;2.8272,.5232,-1.0536;3.1526,1.9484,1.1329;-1.7674,-.4461,1.7938;-1.8489,-1.6274,-2.5828;5.2591,2.4752,.5877;4.0871,-.721,.3139;-1.8104,-1.0469,-.387;-3.6027,.1353,.5835;3.8025,1.5728,-1.1062;-.5254,-1.651,-.2373;-4.1954,.1953,-.6555;-2.3488,-.45,.7394;3.0842,2.7358,-1.7871;5.0278,1.1575,-1.9065;1.8762,-1.4309,-.2242;.6077,-.8789,-.3792;-2.3886,-1.0734,-1.6611;-3.6532,-.3707,-1.7422;4.1874,2.0236,.3047;-.4177,-3.0036,.0268;3.0645,-.5364,-.2811;1.9766,-2.7966,.0473;-4.1727,.7368,1.7892;.8332,-3.5756,.158;-5.5151,.9254,-.7907;3.3655,2.32,2.4865;2.1455,2.0216,3.289;1.0485,1.4057,2.8743;3.744,3.6006,-1.8446;2.8022,2.4591,-2.8031;2.1841,3.0257,-1.2459;5.6771,2.0165,-2.0635;5.6095,.387,-1.4081;4.7169,.7885,-2.8839;.5063,.1743,-.6;-4.124,-.3225,-2.7101;-1.3052,-3.6135,.1269;-3.9609,1.8028,1.8413;-5.2428,.5722,1.8371;-3.7233,.2587,2.651;.9284,-4.6343,.3519;3.6101,3.3855,2.5494;4.2246,1.7778,2.8942;2.2155,2.3495,4.3213;.2239,1.2244,3.5482;.9224,1.0448,1.8642; 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 1768 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1255 ENuc 3586.0524369549 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 5.682e-06 Time for diagonalization 0.552 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.825 sec 17 9 9 9 8 8 8 8 8 8 7 7 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 1 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4908,-3.5926,.2065;-5.4404,2.1615,-.2961;-5.8794,1.0302,-2.0617;-6.4922,.2801,-.1478;2.8272,.5232,-1.0536;3.1526,1.9484,1.1329;-1.7674,-.4461,1.7938;-1.8489,-1.6274,-2.5828;5.2591,2.4752,.5877;4.0871,-.721,.3139;-1.8104,-1.0469,-.387;-3.6027,.1353,.5835;3.8025,1.5728,-1.1062;-.5254,-1.651,-.2373;-4.1954,.1953,-.6555;-2.3488,-.45,.7394;3.0842,2.7358,-1.7871;5.0278,1.1575,-1.9065;1.8762,-1.4309,-.2242;.6077,-.8789,-.3792;-2.3886,-1.0734,-1.6611;-3.6532,-.3707,-1.7422;4.1874,2.0236,.3047;-.4177,-3.0036,.0268;3.0645,-.5364,-.2811;1.9766,-2.7966,.0473;-4.1727,.7368,1.7892;.8332,-3.5756,.158;-5.5151,.9254,-.7907;3.3655,2.32,2.4865;2.1455,2.0216,3.289;1.0485,1.4057,2.8743;3.744,3.6006,-1.8446;2.8022,2.4591,-2.8031;2.1841,3.0257,-1.2459;5.6771,2.0165,-2.0635;5.6095,.387,-1.4081;4.7169,.7885,-2.8839;.5063,.1743,-.6;-4.124,-.3225,-2.7101;-1.3052,-3.6135,.1269;-3.9609,1.8028,1.8413;-5.2428,.5722,1.8371;-3.7233,.2587,2.651;.9284,-4.6343,.3519;3.6101,3.3855,2.5494;4.2246,1.7778,2.8942;2.2155,2.3495,4.3213;.2239,1.2244,3.5482;.9224,1.0448,1.8642; 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 4 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.4908,-3.5926,.2065;-5.4404,2.1615,-.2961;-5.8794,1.0302,-2.0617;-6.4922,.2801,-.1478;2.8272,.5232,-1.0536;3.1526,1.9484,1.1329;-1.7674,-.4461,1.7938;-1.8489,-1.6274,-2.5828;5.2591,2.4752,.5877;4.0871,-.721,.3139;-1.8104,-1.0469,-.387;-3.6027,.1353,.5835;3.8025,1.5728,-1.1062;-.5254,-1.651,-.2373;-4.1954,.1953,-.6555;-2.3488,-.45,.7394;3.0842,2.7358,-1.7871;5.0278,1.1575,-1.9065;1.8762,-1.4309,-.2242;.6077,-.8789,-.3792;-2.3886,-1.0734,-1.6611;-3.6532,-.3707,-1.7422;4.1874,2.0236,.3047;-.4177,-3.0036,.0268;3.0645,-.5364,-.2811;1.9766,-2.7966,.0473;-4.1727,.7368,1.7892;.8332,-3.5756,.158;-5.5151,.9254,-.7907;3.3655,2.32,2.4865;2.1455,2.0216,3.289;1.0485,1.4057,2.8743;3.744,3.6006,-1.8446;2.8022,2.4591,-2.8031;2.1841,3.0257,-1.2459;5.6771,2.0165,-2.0635;5.6095,.387,-1.4081;4.7169,.7885,-2.8839;.5063,.1743,-.6;-4.124,-.3225,-2.7101;-1.3052,-3.6135,.1269;-3.9609,1.8028,1.8413;-5.2428,.5722,1.8371;-3.7233,.2587,2.651;.9284,-4.6343,.3519;3.6101,3.3855,2.5494;4.2246,1.7778,2.8942;2.2155,2.3495,4.3213;.2239,1.2244,3.5482;.9224,1.0448,1.8642; 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148.7356 148.8006 148.9748 149.2736 149.4739 149.5480 149.6600 149.8366 150.1880 150.3337 150.4481 150.6104 150.6610 150.8079 151.0153 151.2123 151.5119 151.6694 151.9980 152.2013 152.5798 152.7125 153.1448 153.3117 153.4356 153.8604 154.4035 154.4517 154.6619 154.8582 154.8738 155.6095 156.0783 156.1030 156.6316 156.6942 156.8017 157.1283 157.4800 157.6480 157.8023 158.0304 158.3820 158.7867 159.0050 159.6365 160.0507 160.1316 160.4939 161.1799 161.9233 162.7514 163.5391 165.0486 165.3482 165.5755 165.9442 166.7532 167.0955 168.6147 168.7678 169.4516 170.9185 171.6176 172.2012 172.7398 172.8259 173.4640 174.5793 174.8206 176.1199 176.3572 177.2183 177.4050 177.4980 178.3950 178.7263 179.2779 179.6235 180.1577 180.5270 181.5550 182.9522 183.0376 185.7847 186.4623 186.6211 186.9798 187.1709 187.7503 187.7925 187.7958 188.0148 188.1355 188.1633 188.2653 188.2911 188.3747 188.5618 188.7215 188.8244 188.9552 189.6839 191.5075 191.5638 191.8241 192.5654 193.0395 193.8439 193.9103 194.0068 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