Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl S O O O O O O O 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 H H H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8834,-.2621,-2.1595;-4.042,-.9,.354;-1.768,2.9128,.9814;-2.547,1.5623,-1.5099;1.7413,.6148,1.0463;4.5004,-2.842,-.4994;2.0846,-3.262,-.2294;-4.6483,-.9312,-.9664;-4.4584,-1.8758,1.351;-.8457,2.5722,-.0405;.2504,3.6278,.0294;.3001,3.9095,1.525;-1.172,3.7943,1.9136;-1.5449,2.5434,-1.3851;3.003,-1.1422,.1395;5.0915,.7364,-.3199;4.0363,1.1117,.7052;5.4728,-.7258,-.1643;2.814,.2204,.6431;4.2697,-1.6085,-.1732;1.8932,-2.0652,-.0072;-1.5045,-.5553,-.8789;-2.1343,.3003,-1.9627;.4651,-1.6329,.0918;-2.2473,-1.0768,.1911;-.1429,-.8555,-.8869;-.3074,-2.1392,1.1192;-1.6582,-1.8526,1.1758;-4.2734,.7126,1.0734;-.4056,1.5952,.1816;1.1952,3.2641,-.3737;-.0344,4.526,-.529;.7225,4.8835,1.7729;.8971,3.1431,2.0213;-1.3038,3.409,2.9283;-1.6677,4.7709,1.8655;-2.0351,3.5082,-1.5456;-.7873,2.4269,-2.1725;4.7076,.9084,-1.3284;5.9748,1.3659,-.2091;3.7084,2.1459,.5939;4.4514,1.028,1.7164;6.0013,-.8841,.7832;6.1534,-1.0573,-.9505;-3.0222,-.201,-2.3378;-1.4414,.3996,-2.8014;.1433,-2.7652,1.8774;-2.2595,-2.2611,1.975;-3.7184,.7735,2.006;-5.3418,.7999,1.2697;-3.9424,1.4842,.3883;3.6195,-3.3288,-.4427; 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 1678 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1243 ENuc 3475.3757370208 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 3.698e-06 Time for diagonalization 0.532 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.317 sec Total time needed 0.858 sec 17 16 8 8 8 8 8 8 8 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 1 1 1 1 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8834,-.2621,-2.1595;-4.042,-.9,.354;-1.768,2.9128,.9814;-2.547,1.5623,-1.5099;1.7413,.6148,1.0463;4.5004,-2.842,-.4994;2.0846,-3.262,-.2294;-4.6483,-.9312,-.9664;-4.4584,-1.8758,1.351;-.8457,2.5722,-.0405;.2504,3.6278,.0294;.3001,3.9095,1.525;-1.172,3.7943,1.9136;-1.5449,2.5434,-1.3851;3.003,-1.1422,.1395;5.0915,.7364,-.3199;4.0363,1.1117,.7052;5.4728,-.7258,-.1643;2.814,.2204,.6431;4.2697,-1.6085,-.1732;1.8932,-2.0652,-.0072;-1.5045,-.5553,-.8789;-2.1343,.3003,-1.9627;.4651,-1.6329,.0918;-2.2473,-1.0768,.1911;-.1429,-.8555,-.8869;-.3074,-2.1392,1.1192;-1.6582,-1.8526,1.1758;-4.2734,.7126,1.0734;-.4056,1.5952,.1816;1.1952,3.2641,-.3737;-.0344,4.526,-.529;.7225,4.8835,1.7729;.8971,3.1431,2.0213;-1.3038,3.409,2.9283;-1.6677,4.7709,1.8655;-2.0351,3.5082,-1.5456;-.7873,2.4269,-2.1725;4.7076,.9084,-1.3284;5.9748,1.3659,-.2091;3.7084,2.1459,.5939;4.4514,1.028,1.7164;6.0013,-.8841,.7832;6.1534,-1.0573,-.9505;-3.0222,-.201,-2.3378;-1.4414,.3996,-2.8014;.1433,-2.7652,1.8774;-2.2595,-2.2611,1.975;-3.7184,.7735,2.006;-5.3418,.7999,1.2697;-3.9424,1.4841,.3883;3.6195,-3.3288,-.4427; 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 4 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:.8834,-.2621,-2.1595;-4.042,-.9,.354;-1.768,2.9128,.9814;-2.547,1.5623,-1.5099;1.7413,.6148,1.0463;4.5004,-2.842,-.4994;2.0846,-3.262,-.2294;-4.6483,-.9312,-.9664;-4.4584,-1.8758,1.351;-.8457,2.5722,-.0405;.2504,3.6278,.0294;.3001,3.9095,1.525;-1.172,3.7943,1.9136;-1.5449,2.5434,-1.3851;3.003,-1.1422,.1395;5.0915,.7364,-.3199;4.0363,1.1117,.7052;5.4728,-.7258,-.1643;2.814,.2204,.6431;4.2697,-1.6085,-.1732;1.8932,-2.0652,-.0072;-1.5045,-.5553,-.8789;-2.1343,.3003,-1.9627;.4651,-1.6329,.0918;-2.2473,-1.0768,.1911;-.1429,-.8555,-.8869;-.3074,-2.1392,1.1192;-1.6582,-1.8526,1.1758;-4.2734,.7126,1.0734;-.4056,1.5952,.1816;1.1952,3.2641,-.3737;-.0344,4.526,-.529;.7225,4.8835,1.7729;.8971,3.1431,2.0213;-1.3038,3.409,2.9283;-1.6677,4.7709,1.8655;-2.0351,3.5082,-1.5456;-.7873,2.4269,-2.1725;4.7076,.9084,-1.3284;5.9748,1.3659,-.2091;3.7084,2.1459,.5939;4.4514,1.028,1.7164;6.0013,-.8841,.7832;6.1534,-1.0573,-.9505;-3.0222,-.201,-2.3378;-1.4414,.3996,-2.8014;.1433,-2.7652,1.8774;-2.2595,-2.2611,1.975;-3.7184,.7735,2.006;-5.3418,.7999,1.2697;-3.9424,1.4842,.3883;3.6195,-3.3288,-.4427; 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30.6180 30.7975 30.9371 31.1220 31.2769 31.3311 31.3640 31.5033 31.5839 31.7198 31.7745 31.9419 32.1461 32.1570 32.4397 32.5978 32.7473 32.8999 32.9989 33.1172 33.1579 33.2014 33.3589 33.5641 33.6984 33.7882 33.8563 34.0322 34.3689 34.4832 34.6010 34.7394 34.8474 34.9105 35.0990 35.2132 35.3980 35.4847 35.5710 35.6613 35.8909 35.9685 36.1090 36.2147 36.4131 36.5562 36.6362 36.7281 36.8865 37.0268 37.1416 37.2540 37.4689 37.5314 37.6491 37.7994 37.8371 38.1015 38.2054 38.3380 38.4881 38.6251 38.7472 38.8570 39.1325 39.2717 39.4788 39.5374 39.5607 39.6710 39.8663 39.9997 40.1825 40.2345 40.3981 40.4794 40.7597 40.7861 40.8841 41.0442 41.1533 41.2685 41.3548 41.5824 41.6479 41.7773 41.7896 42.1013 42.1520 42.3415 42.3585 42.5365 42.5957 42.6399 42.7666 42.8849 43.0569 43.1741 43.4349 43.5619 43.7288 43.7847 43.8848 44.0159 44.1515 44.3414 44.4180 44.4857 44.6513 44.7783 44.9357 45.2231 45.5032 45.5389 45.7494 45.7779 46.0274 46.0855 46.3113 46.4749 46.5803 46.6273 46.8461 46.9260 47.0336 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70.2784 70.6046 70.7693 71.0615 71.3734 71.4432 71.8062 71.9220 72.0679 72.3519 72.3986 72.6535 72.8517 73.0169 73.1263 73.2671 73.3695 73.4804 73.6693 73.7898 73.8609 74.1025 74.1880 74.5543 74.6292 74.8351 74.9864 75.2036 75.4742 75.6401 75.7422 76.0145 76.2849 76.3664 76.4394 76.6857 76.9084 77.0110 77.0862 77.2880 77.5162 77.7272 77.8076 77.9259 78.2032 78.4336 78.4610 78.7211 78.7732 79.0238 79.1750 79.2275 79.4846 79.5796 79.6354 79.8655 80.2046 80.4425 80.5499 80.5721 80.6348 80.7045 80.8825 81.0518 81.1969 81.3414 81.3981 81.6425 81.7389 81.9876 82.1263 82.3043 82.3260 82.4505 82.5801 82.6788 82.7983 82.8291 82.9597 83.0579 83.2474 83.5355 83.6077 83.7345 83.9072 83.9608 84.0176 84.1472 84.4412 84.5396 84.7534 84.8353 84.9770 85.0639 85.1577 85.3002 85.3766 85.4732 85.6906 85.8751 85.9650 86.1070 86.2425 86.5110 86.6805 86.7281 86.7893 86.8627 87.0765 87.2708 87.3974 87.4484 87.5135 87.6186 87.8331 87.8981 87.9329 88.1914 88.3284 88.3587 88.4265 88.5019 88.6217 88.8231 88.8549 88.9358 89.1412 89.2023 89.2097 89.3342 89.5755 89.8861 89.9143 89.9683 90.0655 90.2002 90.2277 90.3647 90.6075 90.6518 90.7343 90.9342 91.0349 91.2847 91.3710 91.4247 91.5297 91.6845 91.8438 92.0620 92.1036 92.2403 92.2829 92.5385 92.7861 92.8686 92.9725 93.1688 93.2694 93.3993 93.5233 93.6282 93.8108 93.8750 94.0523 94.3376 94.4179 94.5690 94.7995 94.9496 95.0540 95.1357 95.1633 95.2495 95.5200 95.7022 95.7557 95.9428 96.0266 96.2222 96.3340 96.5296 96.5667 96.7898 96.8633 97.0113 97.0685 97.3493 97.4810 97.6757 97.8394 97.8796 98.0489 98.1359 98.1945 98.4413 98.5053 98.5942 99.0163 99.1585 99.2010 99.3144 99.4870 99.5354 99.7988 99.8827 99.9355 100.1006 100.2390 100.4173 100.5668 100.8596 100.9432 100.9744 101.1798 101.3055 101.5159 101.6991 101.7453 101.8561 102.0250 102.1312 102.2125 102.2884 102.4982 102.5624 102.8507 102.9703 103.1487 103.2595 103.3732 103.4650 103.7473 104.0109 104.0578 104.2819 104.4200 104.5734 104.8181 104.9848 105.1815 105.3690 105.4180 105.6043 105.8030 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