Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 1 2 3 4 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 6 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7797,-1.9358,-.3078;.5623,-1.0486,.2172;1.4866,1.348,.8463;2.7755,.1825,-.5988;3.7862,1.2324,-.5801;3.0428,-1.037,-1.3387;1.6908,.3516,.1905;4.685,1.2118,.6478;3.7929,-2.101,-.5503;-.724,-.3599,1.2994;-1.7599,.4198,.5541;-2.7507,-.2068,-.1982;-1.7644,1.8111,.595;-3.721,.5143,-.874;-2.7264,2.5471,-.0773;-3.7076,1.8982,-.8103;4.3848,1.115,-1.4846;3.2898,2.1997,-.6562;2.1019,-1.4425,-1.716;3.6135,-.7591,-2.2267;5.2364,.2759,.7324;5.4136,2.0212,.5892;4.1059,1.3525,1.5582;3.2514,-2.3736,.3549;3.9097,-3.0019,-1.1532;4.7886,-1.7633,-.2641;-.2389,.2567,2.0532;-1.1597,-1.2233,1.8015;-.9902,2.3153,1.157;-4.4785,-.0052,-1.4443;-2.7079,3.6274,-.0286;-4.4649,2.4643,-1.3359; 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 964 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 742 ENuc 1345.7622099639 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 7.991e-06 Time for diagonalization 0.199 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.309 sec 17 16 8 7 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 1 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7797,-1.9358,-.3078;.5623,-1.0486,.2172;1.4866,1.348,.8463;2.7755,.1824,-.5988;3.7862,1.2324,-.5801;3.0428,-1.037,-1.3387;1.6908,.3516,.1905;4.685,1.2118,.6478;3.7929,-2.101,-.5503;-.724,-.3599,1.2994;-1.7599,.4198,.5541;-2.7507,-.2068,-.1982;-1.7644,1.8111,.595;-3.721,.5143,-.874;-2.7264,2.5471,-.0773;-3.7076,1.8982,-.8103;4.3848,1.115,-1.4846;3.2898,2.1997,-.6562;2.1019,-1.4425,-1.716;3.6135,-.7591,-2.2267;5.2364,.2759,.7324;5.4136,2.0212,.5892;4.1059,1.3525,1.5582;3.2514,-2.3736,.3549;3.9097,-3.0019,-1.1532;4.7886,-1.7633,-.2641;-.2389,.2567,2.0532;-1.1597,-1.2233,1.8015;-.9902,2.3153,1.157;-4.4785,-.0052,-1.4443;-2.7079,3.6274,-.0286;-4.4649,2.4643,-1.3359; 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 4 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7797,-1.9358,-.3078;.5623,-1.0486,.2172;1.4866,1.348,.8463;2.7755,.1825,-.5988;3.7862,1.2324,-.5801;3.0428,-1.037,-1.3387;1.6908,.3516,.1905;4.685,1.2118,.6478;3.7929,-2.101,-.5503;-.724,-.3599,1.2994;-1.7599,.4198,.5541;-2.7507,-.2068,-.1982;-1.7644,1.8111,.595;-3.721,.5143,-.874;-2.7264,2.5471,-.0773;-3.7076,1.8982,-.8103;4.3848,1.115,-1.4846;3.2898,2.1997,-.6562;2.1019,-1.4425,-1.716;3.6135,-.7591,-2.2267;5.2364,.2759,.7324;5.4136,2.0212,.5892;4.1059,1.3525,1.5582;3.2514,-2.3736,.3549;3.9097,-3.0019,-1.1532;4.7886,-1.7633,-.2641;-.2389,.2567,2.0532;-1.1597,-1.2233,1.8015;-.9902,2.3153,1.157;-4.4785,-.0052,-1.4443;-2.7079,3.6274,-.0286;-4.4649,2.4643,-1.3359; -1455.38160788 1345.76220996 -2801.14381784 -4670.29681681 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30.1937 30.3262 30.6019 30.8592 31.1112 31.1709 31.2564 31.4517 31.5399 31.7869 32.1826 32.2279 32.6592 32.7168 32.9463 33.0536 33.3113 33.5237 33.7057 33.9687 34.1525 34.3664 34.5665 34.6436 34.8629 35.0211 35.2471 35.3155 35.4699 35.8665 36.1340 36.2534 36.3500 36.5414 37.1239 37.2586 37.6432 37.8773 38.3861 38.6370 38.6913 38.9040 39.0439 39.2601 39.4299 39.5921 39.7545 39.8738 40.5884 40.6826 40.7675 41.0172 41.1306 41.7042 41.8460 41.9053 42.1593 42.4365 42.4710 42.7023 42.8868 43.1402 43.2633 43.3171 43.5869 43.6501 43.9172 43.9406 44.2522 44.4127 44.5309 44.9709 45.0234 45.4052 45.4414 45.6713 45.7802 46.0068 46.3144 46.6765 46.9365 47.0818 47.2367 47.6141 47.8353 47.9423 48.1801 48.4641 48.7415 49.2970 49.3373 49.4221 49.5594 49.8391 50.1864 50.7481 50.8222 51.1542 51.4013 51.7599 51.9157 52.0887 52.4375 52.4885 52.8279 53.1381 53.4319 53.5605 54.1173 54.1816 54.8871 55.0283 55.5235 55.8408 56.1726 56.4623 56.5908 56.7021 57.2133 57.4422 57.7076 58.0330 58.2373 58.6079 59.1132 59.2090 59.5716 59.9232 59.9858 60.2227 60.6716 60.9549 61.0242 61.2480 61.6331 61.7584 62.6803 62.7752 62.9822 63.3616 63.6516 63.9172 64.6024 64.9552 65.1428 65.5236 66.0141 66.1272 66.6182 66.7312 67.0276 67.1855 67.6303 67.7549 67.8868 68.6791 68.7203 69.9510 70.3160 70.4219 70.8806 71.2711 71.4808 71.7968 72.0090 72.4227 72.8920 73.3484 73.8983 74.3171 74.4571 74.8423 75.1157 75.3293 75.6264 75.9741 76.0707 76.2505 76.5273 76.7771 76.9180 77.6514 78.3548 78.5371 78.7013 78.8635 78.9981 79.1982 79.2600 79.3531 79.6518 79.8006 79.8160 80.6382 80.7259 80.9261 81.1264 81.3604 81.6471 81.7477 81.8317 82.1380 82.3868 82.7093 82.9407 83.1391 83.4273 83.5325 83.6534 84.0043 84.2317 84.4567 84.7657 85.1061 85.2535 85.4063 85.4927 85.7385 85.8272 85.9818 86.3425 86.4355 86.8433 86.9743 87.2137 87.5060 87.6578 87.7108 87.8416 88.2628 88.4675 88.6834 88.7864 88.8965 89.0215 89.2487 89.4380 89.5962 89.7528 89.8483 89.9509 90.1079 90.3867 90.6835 90.7251 90.9171 91.2659 91.9247 91.9680 92.2020 92.3361 92.5628 92.8827 93.0643 93.3749 93.6322 93.8918 94.0084 94.4929 94.8065 95.0680 95.1754 95.3248 95.4806 95.5895 96.0180 96.2742 96.8310 96.9357 97.1197 97.2598 97.5091 97.7248 98.0026 98.3035 98.4819 98.5936 98.7704 99.0404 99.1708 99.2291 99.4768 99.5993 99.7606 100.2259 100.5841 100.7444 100.8738 101.2854 101.7344 102.1148 102.3106 102.3920 102.6160 102.7543 103.2878 103.4837 103.6448 103.7563 103.9991 104.1507 104.4121 104.8843 105.1314 105.4501 105.5558 105.7022 105.8591 106.1745 106.2788 106.3661 106.5484 106.9053 107.4677 107.4842 107.8618 107.9585 108.3395 108.4149 108.5386 108.9702 109.1327 109.6084 109.9350 110.1075 110.6182 110.7196 110.7771 111.3938 111.7553 112.0579 112.1731 112.3890 112.6998 112.7505 112.9868 113.2006 113.3126 113.6603 113.8241 113.9912 114.3819 114.6303 115.0496 115.2149 115.5476 115.5707 115.8607 116.1916 116.5794 117.0814 117.1835 117.3226 117.4468 117.6386 117.8063 117.8767 118.4147 118.4797 118.8226 118.8467 119.0886 119.2615 119.6083 119.6508 119.8222 120.0676 120.4130 120.5972 120.8555 121.0698 121.1912 121.8948 122.2018 122.2224 123.0607 123.3025 123.8052 124.3170 124.7628 124.8992 125.9134 126.1627 126.4999 126.7288 127.3101 127.4729 127.8012 128.1536 128.7799 129.1505 129.4318 129.7408 129.8273 130.3680 130.4981 131.1979 131.3357 132.0097 132.4688 132.8850 133.2833 133.6382 134.0869 134.5707 134.6314 135.1911 135.3315 135.5420 135.6700 136.4387 136.6681 136.9240 137.4391 137.5135 138.3022 138.9855 139.4256 140.6990 140.8810 141.2506 141.9205 141.9837 142.6958 143.0165 143.3031 143.8531 144.2608 145.2532 145.4711 145.9433 146.4272 146.4659 146.6940 147.0204 147.2481 147.4774 147.5191 148.1105 148.1369 148.8947 149.2331 149.3086 149.4564 150.0141 150.3067 150.3754 151.0952 151.3250 151.8691 152.0487 152.3020 152.4920 152.8630 153.1813 153.4940 153.7758 154.9740 155.0737 155.2936 155.9183 156.1871 156.6563 157.4811 157.5852 157.8084 158.2058 158.5273 159.4747 159.7434 160.1477 162.1554 163.6449 163.9690 164.2954 166.9809 167.8001 168.7308 170.1078 177.5641 178.3390 180.8064 181.6306 183.7608 187.9573 188.9450 189.5837 190.7783 193.3406 195.7633 198.3713 201.0503 222.6507 224.0045 224.1702 227.7564 230.1063 248.1712 258.5397 262.9840 295.4593 298.9988 313.2020 543.9096 611.6759 628.4497 632.9279 634.5309 635.1779 636.0941 637.6670 639.4857 642.0975 645.2405 647.5454 655.6040 714.7593 902.6056 1199.3980 0.0000000 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 S O N 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 -0.080131 -0.104353 -0.440084 -0.141989 -0.025130 -0.070673 0.315665 -0.248450 -0.232076 -0.130329 0.027152 0.000359 -0.108488 -0.124406 -0.124021 -0.131239 0.073509 0.094430 0.096697 0.081458 0.071030 0.086169 0.100569 0.085959 0.087165 0.078802 0.124393 0.142501 0.126917 0.116638 0.126575 0.125383 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 S O N 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 17.0801 16.1044 8.4401 7.1420 6.0251 6.0707 5.6843 6.2485 6.2321 6.1303 5.9728 5.9996 6.1085 6.1244 6.1240 6.1312 0.9265 0.9056 0.9033 0.9185 0.9290 0.9138 0.8994 0.9140 0.9128 0.9212 0.8756 0.8575 0.8731 0.8834 0.8734 0.8746 17.0000 16.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0801 -0.1044 -0.4401 -0.1420 -0.0251 -0.0707 0.3157 -0.2485 -0.2321 -0.1303 0.0272 0.0004 -0.1085 -0.1244 -0.1240 -0.1312 0.0735 0.0944 0.0967 0.0815 0.0710 0.0862 0.1006 0.0860 0.0872 0.0788 0.1244 0.1425 0.1269 0.1166 0.1266 0.1254 1.2523 2.3229 2.0563 3.1775 3.8843 3.9115 4.2434 3.9069 3.8911 3.8541 3.5613 4.0089 3.9337 4.0042 3.9698 3.9673 1.0026 1.0128 1.0142 1.0027 1.0051 1.0104 1.0131 1.0205 1.0135 1.0029 1.0374 1.0066 1.0217 1.0132 1.0004 0.9992 1.2523 2.3229 2.0563 3.1775 3.8843 3.9115 4.2434 3.9069 3.8911 3.8541 3.5613 4.0089 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