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 Cl O 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 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27nClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:-.4927,-2.7635,-.4192;1.5068,-.8876,.2708;-4.5353,.7362,-.0892;-3.61,2.5894,.413;-3.108,-1.4455,-.4043;-3.5528,1.4087,.1696;.302,-.2937,.2372;-2.1057,-.6099,-.102;-2.2628,.7703,.184;-.7795,-1.0978,-.0685;.1095,1.0607,.5284;-1.1622,1.5676,.4958;2.6428,-.1465,.0609;2.8077,.5907,-1.1029;3.6426,-.2068,1.0164;3.9916,1.2826,-1.3008;4.8266,.4833,.801;5.0033,1.2323,-.352;.9449,1.6951,.7858;-1.3225,2.6104,.7238;2.0227,.62,-1.8478;3.4943,-.7939,1.913;-2.9136,-2.4116,-.59;-4.0501,-1.1023,-.4347;4.1245,1.8596,-2.2062;5.6125,.4354,1.5428;5.9268,1.771,-.5143; 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 983 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 695 ENuc 1371.7105900370 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 6.524e-06 Time for diagonalization 0.164 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.250 sec 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27nClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:-.4927,-2.7635,-.4192;1.5068,-.8876,.2708;-4.5353,.7362,-.0892;-3.61,2.5894,.413;-3.108,-1.4455,-.4043;-3.5528,1.4087,.1696;.302,-.2937,.2372;-2.1057,-.6099,-.102;-2.2628,.7703,.184;-.7795,-1.0978,-.0685;.1095,1.0607,.5284;-1.1622,1.5676,.4958;2.6428,-.1465,.0609;2.8077,.5907,-1.1029;3.6426,-.2068,1.0164;3.9916,1.2826,-1.3008;4.8266,.4833,.801;5.0033,1.2323,-.352;.9449,1.6951,.7858;-1.3225,2.6104,.7238;2.0227,.62,-1.8478;3.4943,-.7939,1.913;-2.9136,-2.4116,-.59;-4.0501,-1.1023,-.4347;4.1245,1.8596,-2.2062;5.6125,.4354,1.5428;5.9268,1.771,-.5143; 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 4 255.59299999999985 AuxInfo=1/0/N:18,16,17,14,15,12,11,13,9,7,10,8,1,5,6,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27nClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s2;s5;s6s8;s1s7s8;s7;s9s11;s2;s13;s13;s14;s15;s16s17;s11;s12;s14;s15;s5;s5;s16;s17;s18;/rC:-.4927,-2.7635,-.4192;1.5068,-.8876,.2708;-4.5353,.7362,-.0892;-3.61,2.5894,.413;-3.108,-1.4455,-.4043;-3.5528,1.4087,.1696;.302,-.2937,.2372;-2.1057,-.6099,-.102;-2.2628,.7703,.184;-.7795,-1.0978,-.0685;.1095,1.0607,.5284;-1.1622,1.5676,.4958;2.6428,-.1465,.0609;2.8077,.5907,-1.1029;3.6426,-.2068,1.0164;3.9916,1.2826,-1.3008;4.8266,.4833,.801;5.0033,1.2323,-.352;.9449,1.6951,.7858;-1.3225,2.6104,.7238;2.0227,.62,-1.8478;3.4943,-.7939,1.913;-2.9136,-2.4116,-.59;-4.0501,-1.1023,-.4347;4.1245,1.8596,-2.2062;5.6125,.4354,1.5428;5.9268,1.771,-.5143; -1258.05943424 1371.71059004 -2629.77002427 -4445.49608107 1815.72605680 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117.4622 117.5722 117.6371 118.2442 118.3817 118.5796 118.7678 118.9037 119.2069 119.5979 119.7172 119.9526 120.2613 120.3652 120.9557 121.2110 121.9706 122.9456 123.2677 124.3530 124.8678 125.6567 125.8523 126.0814 126.5065 126.6455 127.1410 127.4004 127.8818 128.1817 128.3924 128.7703 129.1667 129.4917 129.6930 129.8299 130.6088 130.7320 131.0340 131.2961 131.4953 131.8670 132.2116 132.4179 132.9352 133.4482 133.5083 133.6748 134.5290 134.8007 135.2168 135.4493 136.5813 136.6971 137.5049 137.6833 138.1221 138.3101 138.9326 139.6830 139.9481 140.7960 140.9771 141.1784 142.4767 142.6951 142.9309 143.2893 143.8767 143.9052 144.2043 145.6947 146.0680 146.3455 146.5677 147.2670 147.3918 147.8267 147.8404 148.1123 148.6740 149.1241 149.9408 150.1698 150.9699 151.2643 152.1746 152.6989 153.2984 154.4901 155.0711 155.6739 156.1554 156.6796 157.0537 157.3746 157.8008 158.7415 159.3663 160.0279 161.1384 162.3047 162.7351 163.1306 165.0452 166.9229 167.3240 169.6553 171.9425 172.8203 173.0328 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17.0729 8.2862 8.3838 8.3503 7.2448 6.4911 5.7653 5.8623 6.0944 6.0295 6.1822 6.0498 5.7877 6.1490 6.1822 6.1186 6.1028 6.1282 0.8625 0.8500 0.8629 0.8696 0.8516 0.8119 0.8691 0.8709 0.8704 17.0000 8.0000 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 -0.0729 -0.2862 -0.3838 -0.3503 -0.2448 0.5089 0.2347 0.1377 -0.0944 -0.0295 -0.1822 -0.0498 0.2123 -0.1490 -0.1822 -0.1186 -0.1028 -0.1282 0.1375 0.1500 0.1371 0.1304 0.1484 0.1881 0.1309 0.1291 0.1296 1.2687 2.1277 1.8484 1.9115 3.2617 4.1552 3.9106 4.0534 3.9538 3.9018 3.9550 4.0204 3.8242 3.9782 4.0291 3.9519 3.9390 3.9528 1.0049 1.0248 1.0011 1.0109 1.0588 1.0469 0.9994 0.9990 0.9994 1.2687 2.1277 1.8484 1.9115 3.2617 4.1552 3.9106 4.0534 3.9538 3.9018 3.9550 4.0204 3.8242 3.9782 4.0291 3.9519 3.9390 3.9528 1.0049 1.0248 1.0011 1.0109 1.0588 1.0469 0.9994 0.9990 0.9994 0.0000 -0.0000 0.0000 -0.0000 -0.0000 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