Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl N N N 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 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:.3401,.8615,2.9478;4.4904,1.0034,-.4136;-1.4619,-1.8707,-.2301;-.2513,-2.4291,-.2996;-1.5072,-3.0774,-2.0398;-1.4621,.5212,.4739;-2.3051,1.0771,-.6767;-1.7975,-.9404,.8189;.0239,.6727,.2531;-3.7919,1.1943,-.3573;.9174,.8157,1.3126;.5778,.6277,-1.0227;-4.5702,1.8559,-1.4854;2.2857,.9214,1.1239;1.9393,.726,-1.2461;-2.1985,-2.2684,-1.279;2.7882,.8751,-.1639;-.3224,-3.1428,-1.3965;-1.73,1.0939,1.3671;-1.9228,2.0709,-.9279;-2.1819,.4749,-1.5822;-2.8616,-1.0415,1.0346;-1.2575,-1.2501,1.7118;-4.2239,.2087,-.1603;-3.9227,1.7683,.5647;-.0705,.5033,-1.8792;-4.2013,2.8632,-1.6823;-5.6302,1.9345,-1.2458;-4.4839,1.2888,-2.4132;2.9472,1.0352,1.9706;2.3339,.6815,-2.2511;-3.2209,-1.9586,-1.4357;.5086,-3.7368,-1.7429; 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 1051 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 790 ENuc 1559.6708994046 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 6.861e-06 Time for diagonalization 0.225 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.393 sec 17 17 7 7 7 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 1 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:.3401,.8615,2.9478;4.4904,1.0034,-.4136;-1.4619,-1.8707,-.2301;-.2513,-2.4291,-.2996;-1.5072,-3.0774,-2.0398;-1.4621,.5213,.4739;-2.3051,1.0771,-.6767;-1.7975,-.9404,.8189;.0239,.6727,.2531;-3.7919,1.1943,-.3573;.9174,.8157,1.3126;.5778,.6277,-1.0227;-4.5702,1.8559,-1.4854;2.2857,.9214,1.1239;1.9393,.726,-1.2461;-2.1985,-2.2684,-1.279;2.7882,.8751,-.1639;-.3224,-3.1428,-1.3965;-1.73,1.0939,1.3671;-1.9228,2.0709,-.9279;-2.1819,.4749,-1.5822;-2.8616,-1.0415,1.0346;-1.2575,-1.2501,1.7118;-4.2239,.2087,-.1603;-3.9227,1.7683,.5647;-.0705,.5033,-1.8792;-4.2013,2.8632,-1.6823;-5.6302,1.9345,-1.2458;-4.4839,1.2888,-2.4132;2.9472,1.0352,1.9706;2.3339,.6815,-2.2511;-3.2209,-1.9586,-1.4357;.5086,-3.7368,-1.7429; 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 8 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:.3401,.8615,2.9478;4.4904,1.0034,-.4136;-1.4619,-1.8707,-.2301;-.2513,-2.4291,-.2996;-1.5072,-3.0774,-2.0398;-1.4621,.5212,.4739;-2.3051,1.0771,-.6767;-1.7975,-.9404,.8189;.0239,.6727,.2531;-3.7919,1.1943,-.3573;.9174,.8157,1.3126;.5778,.6277,-1.0227;-4.5702,1.8559,-1.4854;2.2857,.9214,1.1239;1.9393,.726,-1.2461;-2.1985,-2.2684,-1.279;2.7882,.8751,-.1639;-.3224,-3.1428,-1.3965;-1.73,1.0939,1.3671;-1.9228,2.0709,-.9279;-2.1819,.4749,-1.5822;-2.8616,-1.0415,1.0346;-1.2575,-1.2501,1.7118;-4.2239,.2087,-.1603;-3.9227,1.7683,.5647;-.0705,.5033,-1.8792;-4.2013,2.8632,-1.6823;-5.6302,1.9345,-1.2458;-4.4839,1.2888,-2.4132;2.9472,1.0352,1.9706;2.3339,.6815,-2.2511;-3.2209,-1.9586,-1.4357;.5086,-3.7368,-1.7429; 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66.2489 66.3353 66.7278 67.0330 67.3566 67.4031 67.7531 67.8783 68.2117 68.5092 69.1142 69.5063 69.8377 70.0874 70.7349 71.0050 71.7257 72.1464 72.5316 72.6909 72.8928 73.2584 73.6766 74.1150 74.1683 74.4543 75.0286 75.0990 75.7527 76.0324 76.2826 76.6698 77.0743 77.1849 77.4033 78.0081 78.2803 78.4069 78.5047 78.8665 79.2679 79.3323 79.8411 79.9573 80.0358 80.4259 80.4592 80.6316 80.7024 80.9354 81.0911 81.2832 81.4726 81.5789 81.7983 81.9810 82.1271 82.4718 82.7357 82.9731 83.1261 83.2865 83.4921 83.6375 83.7665 83.9732 84.1721 84.5716 84.5970 84.6921 84.8563 85.0594 85.3705 85.5815 85.7889 85.8197 86.2974 86.4171 86.7057 87.0174 87.0710 87.2847 87.4188 87.7926 87.9311 88.0116 88.2006 88.5811 88.7871 88.8724 89.1864 89.3113 89.4277 89.5224 89.6471 89.7659 90.0278 90.2591 90.3953 90.4649 90.6499 90.9609 91.2264 91.4019 91.5299 91.7453 91.9413 92.2046 92.5044 92.6147 92.8573 93.1206 93.2758 93.4767 93.8064 93.8374 94.1887 94.2604 94.6037 94.6882 95.1604 95.2677 95.5586 95.8411 95.9598 96.2324 96.4145 96.8215 96.8884 97.0743 97.6859 97.7059 98.1523 98.2588 98.6553 98.6840 98.9070 99.2561 99.6934 99.8805 100.0339 100.1789 100.3237 100.7172 100.8600 101.0086 101.2908 101.5810 101.8090 101.9086 102.3842 102.5814 102.6284 103.0462 103.0778 103.5416 103.6162 103.8697 104.2230 104.4354 104.7934 104.9968 105.1837 105.4888 105.8697 106.0464 106.4705 106.6900 106.7901 106.8941 107.0847 107.2185 107.2494 107.7207 107.7878 108.2242 108.4648 108.6811 108.8632 109.0159 109.3165 109.4803 109.6347 109.9890 110.1570 110.3389 110.6592 110.8744 111.2673 111.3477 111.6305 111.7536 111.8870 112.0566 112.3926 112.5758 112.7996 112.9441 113.0618 113.3342 113.7238 113.9624 114.0248 114.2510 114.6101 114.7132 115.1517 115.2317 115.6528 115.7365 115.9580 116.4186 116.6600 116.7453 117.0277 117.1294 117.2734 117.5876 118.0898 118.2111 118.3457 118.8179 119.2897 119.4612 119.7032 119.7305 119.8390 120.3454 120.6331 120.8697 121.0581 121.4935 121.7560 121.9331 122.0716 122.3833 122.9549 123.2422 123.3052 123.5956 124.0035 124.5680 125.4311 125.5589 125.7898 126.0493 126.7711 127.1073 127.5870 127.7384 128.1075 128.3605 128.7802 128.9621 129.2457 129.9139 130.3141 130.4852 130.6054 130.8889 131.4953 131.6713 131.9002 132.2120 132.4560 133.1548 133.4862 133.5921 133.6802 134.0227 134.3599 134.6049 134.9022 135.2357 135.2838 135.5154 136.1016 136.3821 136.6098 136.7700 137.2006 137.5468 137.6957 138.0851 138.2784 138.4467 138.8243 139.4654 139.5338 139.9351 140.3029 140.8247 141.1362 141.6617 141.9121 142.1357 142.5528 142.8721 143.1378 143.8383 144.0478 144.2446 144.5702 145.0139 145.2666 145.5452 146.0635 146.6904 146.9323 147.2977 147.4715 147.7282 148.3903 148.5412 148.7017 149.0124 149.4682 149.5480 150.1651 150.8212 150.9645 151.5752 152.3790 152.6649 152.7461 152.9850 153.1504 153.6079 154.0473 154.2014 154.4527 154.7798 155.2999 155.7038 155.8405 156.4344 156.8404 157.0374 157.9284 158.2064 158.3841 158.7267 159.1747 159.2062 159.6510 159.9628 160.0596 160.5604 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