Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.8085,3.4781,.5832;-4.8939,-.0022,.1553;-2.7338,-2.3256,.0605;1.693,-.3869,-1.9873;1.8882,-.0565,-.1184;1.8498,-1.2658,.8996;3.1943,.6824,.3887;.7732,1.0132,.4864;-.9785,-.4364,.2785;1.4165,-2.5882,.5335;3.8254,1.719,-.3777;-.539,.793,.3969;.7769,-3.2338,1.7362;5.061,1.1837,-1.0601;-1.4103,1.8826,.4447;-2.7649,1.6316,.3733;-3.2171,.3255,.2485;-2.2638,-.6828,.2038;.7134,-2.5392,-.298;2.293,-3.1479,.2018;3.1325,2.1359,-1.1116;4.071,2.5066,.334;.479,-4.2509,1.4811;1.464,-3.2869,2.5799;-.1149,-2.6905,2.0437;4.7997,.4243,-1.7957;5.5764,1.9934,-1.577;5.7536,.75,-.3397;-3.4719,2.4486,.407; 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 1013 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 767 ENuc 2156.2034659161 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 2.611e-05 Time for diagonalization 0.508 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.297 sec Total time needed 0.815 sec 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.8085,3.4781,.5832;-4.8939,-.0022,.1553;-2.7339,-2.3256,.0605;1.693,-.3869,-1.9873;1.8882,-.0565,-.1184;1.8498,-1.2658,.8996;3.1943,.6824,.3887;.7732,1.0132,.4864;-.9785,-.4364,.2785;1.4165,-2.5882,.5335;3.8254,1.719,-.3777;-.539,.793,.3969;.7769,-3.2338,1.7362;5.061,1.1837,-1.0601;-1.4103,1.8826,.4447;-2.7649,1.6316,.3733;-3.2171,.3255,.2485;-2.2638,-.6828,.2038;.7134,-2.5392,-.298;2.293,-3.1479,.2018;3.1325,2.1359,-1.1116;4.071,2.5066,.334;.479,-4.2509,1.4811;1.464,-3.2869,2.5799;-.1149,-2.6905,2.0437;4.7997,.4243,-1.7957;5.5764,1.9934,-1.577;5.7536,.75,-.3397;-3.4719,2.4486,.407; 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 4 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.8085,3.4781,.5832;-4.8939,-.0022,.1553;-2.7338,-2.3256,.0605;1.693,-.3869,-1.9873;1.8882,-.0565,-.1184;1.8498,-1.2658,.8996;3.1943,.6824,.3887;.7732,1.0132,.4864;-.9785,-.4364,.2785;1.4165,-2.5882,.5335;3.8254,1.719,-.3777;-.539,.793,.3969;.7769,-3.2338,1.7362;5.061,1.1837,-1.0601;-1.4103,1.8826,.4447;-2.7649,1.6316,.3733;-3.2171,.3255,.2485;-2.2638,-.6828,.2038;.7134,-2.5392,-.298;2.293,-3.1479,.2018;3.1325,2.1359,-1.1116;4.071,2.5066,.334;.479,-4.2509,1.4811;1.464,-3.2869,2.5799;-.1149,-2.6905,2.0437;4.7997,.4243,-1.7957;5.5764,1.9934,-1.577;5.7536,.75,-.3397;-3.4719,2.4486,.407; -2750.37320742 2156.20346592 -4906.57667334 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72.4831 72.7623 72.9417 73.4624 74.3267 74.8130 75.2297 75.4361 75.5231 75.8210 76.1972 76.8618 77.4490 77.5072 77.6888 78.5438 78.6725 78.7550 79.1150 79.1837 79.4638 80.0270 80.3721 80.5562 80.5942 80.9388 81.0655 81.2656 81.4480 81.9073 82.1773 82.4185 82.5897 82.8265 82.8649 83.1747 83.4362 83.6589 83.8682 83.9381 84.1433 84.4045 84.5882 84.9360 85.3291 85.5546 85.8428 85.9625 86.0511 86.2030 86.4798 86.4994 86.7615 87.0219 87.2271 87.3050 87.5985 87.8363 88.2107 88.5946 88.8699 89.1422 89.5350 89.6262 89.9062 89.9722 90.0358 90.2677 90.7947 90.9719 91.2883 91.4457 91.4541 92.0810 92.1970 92.5047 92.8101 93.3130 93.3748 93.8001 93.9549 94.0749 94.4776 94.9413 95.2897 95.5454 96.1954 96.4536 96.8721 97.0903 97.1562 97.2916 97.3661 97.6071 97.9038 98.6664 98.8709 98.9963 99.4479 100.0702 100.2189 100.3525 100.7431 100.8358 101.1925 101.3224 101.5540 101.8896 102.1944 102.5652 102.7225 103.1854 103.5797 104.6478 104.6656 105.0578 105.4165 105.6121 106.0190 106.3151 106.5930 107.0372 107.3772 107.7986 108.0813 108.2385 108.3310 108.8592 109.1460 109.3535 109.7117 110.2517 110.4480 110.8103 111.0093 111.2109 111.3669 111.9460 112.1086 112.4855 112.5423 112.8549 113.1979 113.4262 113.7223 113.8388 114.0579 114.4021 114.5544 114.8259 114.9215 115.1412 115.5016 116.2394 117.4878 117.6829 118.3627 118.9130 119.1548 119.3175 119.4752 119.8056 119.9356 120.1927 121.0669 121.1348 121.2939 121.9807 122.1290 122.3290 122.7077 122.8057 123.1384 123.7111 124.7417 125.9314 126.1079 126.4311 127.0037 127.5437 127.9459 128.5066 129.0682 129.1302 130.0256 131.7060 132.2131 132.7484 132.9426 133.1886 133.5254 134.0916 134.3411 134.4169 134.5510 134.7600 134.9490 136.0559 136.4237 137.0221 137.3335 137.9614 138.6560 138.7791 139.2120 140.4243 140.9725 141.5057 142.7752 142.9079 143.0147 143.4528 143.6510 143.8630 144.5849 144.9900 145.6901 146.2678 146.6979 146.9714 147.2136 147.3437 147.5546 147.9214 148.0974 148.1503 148.3065 148.3886 148.7148 149.7963 150.0397 150.2531 150.6505 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26 27 28 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H -0.033820 -0.032748 -0.033548 -0.378833 0.712234 -0.308775 -0.308673 -0.297938 -0.301410 0.037583 0.022490 0.392939 -0.233683 -0.220167 -0.068985 -0.049350 -0.048891 0.157516 0.093272 0.107329 0.081353 0.095297 0.080058 0.091744 0.075100 0.082973 0.080179 0.086369 0.120386 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 17.0338 17.0327 17.0335 16.3788 14.2878 8.3088 8.3087 8.2979 7.3014 5.9624 5.9775 5.6071 6.2337 6.2202 6.0690 6.0493 6.0489 5.8425 0.9067 0.8927 0.9186 0.9047 0.9199 0.9083 0.9249 0.9170 0.9198 0.9136 0.8796 17.0000 17.0000 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0338 -0.0327 -0.0335 -0.3788 0.7122 -0.3088 -0.3087 -0.2979 -0.3014 0.0376 0.0225 0.3929 -0.2337 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