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 27 28 29 30 31 Cl Cl O O O O O 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 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.421,-.959,2.0539;3.0434,.7882,-2.8244;-2.3915,-.8422,1.5012;-2.9472,-.2254,-1.1143;-1.0266,2.1051,.2459;-4.6727,.8704,-.1895;-.6531,-2.2514,1.508;-.4422,-.0637,.7905;-2.6521,.494,1.0868;-1.2903,1.009,.642;-3.2472,1.3117,2.208;-3.5698,.417,-.1407;-1.1143,-1.1817,1.2869;.9189,-.0756,.4138;1.2613,.3153,-.8712;1.8809,-.4692,1.3303;-3.6554,-.4388,-2.3453;3.2071,-.4717,.9335;2.5978,.3112,-1.23;3.5844,-.0809,-.3406;-2.7385,-1.1973,-3.2723;-3.393,2.3391,1.8814;-4.211,.9085,2.5102;-2.5827,1.3162,3.0709;.5035,.6116,-1.5816;1.6071,-.7709,2.3305;-4.5696,-1.0005,-2.1434;-3.9445,.5253,-2.7685;4.6242,-.0834,-.6334;-3.2491,-1.3775,-4.2178;-1.83,-.6353,-3.4878;-2.4564,-2.1633,-2.8552; 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 1154 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 827 ENuc 1978.8322666019 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 7.909e-06 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.424 sec 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.421,-.959,2.0539;3.0434,.7882,-2.8244;-2.3915,-.8422,1.5012;-2.9472,-.2254,-1.1143;-1.0266,2.1051,.2459;-4.6727,.8704,-.1895;-.6531,-2.2514,1.508;-.4422,-.0637,.7905;-2.6521,.494,1.0868;-1.2903,1.009,.642;-3.2472,1.3117,2.208;-3.5698,.417,-.1407;-1.1143,-1.1817,1.2869;.9189,-.0756,.4138;1.2613,.3153,-.8712;1.8809,-.4692,1.3303;-3.6554,-.4388,-2.3453;3.2071,-.4717,.9335;2.5978,.3112,-1.23;3.5844,-.0809,-.3406;-2.7385,-1.1973,-3.2723;-3.393,2.3391,1.8814;-4.211,.9085,2.5102;-2.5827,1.3162,3.0709;.5035,.6116,-1.5816;1.6071,-.7709,2.3305;-4.5696,-1.0005,-2.1434;-3.9445,.5253,-2.7684;4.6242,-.0834,-.6334;-3.2491,-1.3775,-4.2178;-1.83,-.6353,-3.4878;-2.4564,-2.1633,-2.8552; 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 4 321.0487999999998 AuxInfo=1/0/N:21,11,17,20,15,16,19,18,14,10,12,13,9,2,1,8,5,6,7,4,3/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:32nClClOOO1O1O1NCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3;s5s8s9;s9;s4s6s9;s3s7s8;s8;s14;s14;s4;s1s16;s2s15;s18s19;s17;s11;s11;s11;s15;s16;s17;s17;s20;s21;s21;s21;/rC:4.421,-.959,2.0539;3.0434,.7882,-2.8244;-2.3915,-.8422,1.5012;-2.9472,-.2254,-1.1143;-1.0266,2.1051,.2459;-4.6727,.8704,-.1895;-.6531,-2.2514,1.508;-.4422,-.0637,.7905;-2.6521,.494,1.0868;-1.2903,1.009,.642;-3.2472,1.3117,2.208;-3.5698,.417,-.1407;-1.1143,-1.1817,1.2869;.9189,-.0756,.4138;1.2613,.3153,-.8712;1.8809,-.4692,1.3303;-3.6554,-.4388,-2.3453;3.2071,-.4717,.9335;2.5978,.3112,-1.23;3.5844,-.0809,-.3406;-2.7385,-1.1973,-3.2723;-3.393,2.3391,1.8814;-4.211,.9085,2.5102;-2.5827,1.3162,3.0709;.5035,.6116,-1.5816;1.6071,-.7709,2.3305;-4.5696,-1.0005,-2.1434;-3.9445,.5253,-2.7685;4.6242,-.0834,-.6334;-3.2491,-1.3775,-4.2178;-1.83,-.6353,-3.4878;-2.4564,-2.1633,-2.8552; 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49.6304 49.8048 50.1449 50.5411 50.6191 50.8256 51.2952 51.4454 51.5924 51.7263 51.9303 52.1916 52.2223 52.6209 52.7719 52.9538 53.2966 53.5259 53.9549 54.2368 54.5314 54.8700 55.0074 55.2328 55.7129 56.1947 56.3632 56.4840 56.7899 57.1861 57.5159 57.7754 57.9136 58.0767 58.3386 58.7200 58.9608 59.1164 59.1541 59.2252 59.3903 59.5062 59.6578 59.8682 59.9435 60.0379 60.5471 60.7443 61.0065 61.1204 61.5770 61.6833 62.0336 62.2067 62.4317 62.5448 62.8648 63.0396 63.2206 63.5036 63.6352 63.7577 64.1660 64.5004 64.6017 64.7674 64.9569 65.2741 65.3505 65.7450 65.8736 66.0013 66.0691 66.3767 66.6039 66.9047 67.3055 67.4400 68.0065 68.2012 69.3758 69.4760 69.9696 69.9840 70.3362 70.5668 70.9091 71.3116 71.5208 71.6695 72.0727 72.5110 73.4190 73.5071 73.6710 73.8674 74.1834 74.2625 74.5829 75.1812 75.4730 76.2602 76.8223 77.0574 77.3451 77.6988 77.8778 78.2268 78.3265 78.6780 78.8725 78.9677 79.1698 79.2226 79.4896 79.7429 79.8524 79.9127 80.0614 80.4383 80.6181 80.7445 80.8505 81.0238 81.3572 81.5203 81.6946 81.7755 81.8216 82.1949 82.3348 82.5603 82.7020 82.8493 83.1289 83.3733 83.4814 83.5200 83.6052 83.7227 83.9656 84.0446 84.5450 84.7992 84.8605 85.0584 85.5213 85.6572 85.8469 86.1334 86.3112 86.7614 86.8740 87.0333 87.2251 87.5214 87.5299 87.7674 87.8447 88.0694 88.3964 88.5497 88.7334 88.7793 88.9011 89.0316 89.1126 89.4161 89.5809 89.6334 89.9074 90.1048 90.3471 90.6745 90.8534 91.1009 91.3791 91.8538 92.0629 92.1219 92.2525 92.4757 92.8581 92.9835 93.2657 93.3217 93.5402 93.5792 94.0760 94.2574 94.3829 94.5002 94.6112 94.7005 95.1169 95.2125 95.4890 95.8957 96.0214 96.2752 96.2958 96.6006 96.6860 96.7511 97.2691 97.4487 97.8411 97.9307 98.0576 98.2090 98.3198 98.5296 98.7771 99.0485 99.1144 99.2609 99.7540 99.8278 99.9616 100.4770 100.6374 101.1720 101.2597 101.5515 101.7371 101.9744 102.3770 102.6308 102.8542 103.2825 103.4992 103.8304 104.0376 104.5034 104.9336 105.0756 105.2933 105.7358 105.8694 106.0126 106.5709 106.6420 106.8276 107.1976 107.4660 107.8611 108.4624 108.5980 108.6770 108.7512 109.0942 109.4717 109.9406 110.0876 110.1888 110.6162 110.7578 111.0416 111.3716 111.6229 111.7493 112.0332 112.2147 112.2592 112.4715 112.7528 112.8708 112.9358 113.3201 113.5460 113.9925 114.0379 114.3031 114.7248 115.0311 115.4382 115.5277 115.7180 116.1297 116.4200 116.8040 116.9399 117.2261 117.3279 117.5385 117.6506 118.2518 118.3527 118.7886 118.8771 119.3676 119.7168 120.0605 120.3135 120.5690 120.9733 121.0722 121.2149 121.3720 121.4457 121.9941 122.6871 123.0151 123.1423 123.5817 124.6078 124.7977 125.2582 125.5124 126.0794 126.4686 126.9806 127.1752 128.0718 129.1413 129.8696 130.0680 130.3623 130.6742 131.3505 131.6020 131.8105 132.2319 132.8578 133.0249 133.5437 133.5646 133.7817 134.0247 134.2590 134.3679 134.5064 134.8798 135.5699 135.7901 136.2094 136.3195 137.2017 137.5461 137.6104 138.1305 139.1114 139.6468 140.7619 141.2984 141.7317 142.5485 143.1321 143.4199 143.4604 143.5107 144.0667 144.1053 144.4258 144.6712 145.0924 145.2272 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