Orca 5.0.4 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 S P O O O O O N N C C C C C C C C C H H H H H H H H H H 1 2 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6021,.3827,1.5359;2.6814,-.007,-1.4273;2.0775,1.2015,.1705;-.291,-2.3764,.9121;.6752,1.8229,-.2558;1.5194,.2149,1.2978;1.6479,-2.9656,-.0941;3.1825,2.0969,.5321;.2781,-1.3044,-.9427;-1.6329,.1713,-1.0663;-.9176,-.7646,-.5127;1.1119,-.7877,-1.9794;-1.2418,-1.4506,.65;.6723,-2.288,-.06;-2.3825,-1.1411,1.3355;-3.1468,-.1187,.7635;-2.7526,.4941,-.4161;.6397,2.8342,-1.2565;2.464,-.4359,2.1519;1.4318,-1.5878,-2.6455;.5201,-.0755,-2.5487;-2.6755,-1.6355,2.2507;-3.3634,1.274,-.8518;-.4031,2.9639,-1.5313;1.206,2.5431,-2.1446;1.0415,3.7726,-.8754;3.0435,.2915,2.7188;3.1389,-1.0752,1.5809;1.8883,-1.0556,2.8338; 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 1047 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 762 ENuc 2060.9896468923 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 1.887e-05 Time for diagonalization 0.218 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.407 sec 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6021,.3827,1.5359;2.6814,-.007,-1.4273;2.0775,1.2015,.1705;-.291,-2.3764,.9121;.6752,1.8229,-.2558;1.5194,.2149,1.2978;1.6479,-2.9656,-.0941;3.1825,2.0969,.5321;.2781,-1.3044,-.9427;-1.6329,.1713,-1.0664;-.9176,-.7646,-.5127;1.1119,-.7877,-1.9794;-1.2418,-1.4506,.65;.6723,-2.288,-.06;-2.3825,-1.1411,1.3355;-3.1468,-.1187,.7635;-2.7526,.4941,-.4161;.6397,2.8342,-1.2565;2.464,-.4359,2.1519;1.4318,-1.5878,-2.6455;.5201,-.0755,-2.5487;-2.6755,-1.6355,2.2507;-3.3634,1.274,-.8518;-.4031,2.9639,-1.5313;1.206,2.5431,-2.1446;1.0415,3.7726,-.8754;3.0435,.2915,2.7188;3.1389,-1.0752,1.5809;1.8883,-1.0556,2.8338; 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 4 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.6021,.3827,1.5359;2.6814,-.007,-1.4273;2.0775,1.2015,.1705;-.291,-2.3764,.9121;.6752,1.8229,-.2558;1.5194,.2149,1.2978;1.6479,-2.9656,-.0941;3.1825,2.0969,.5321;.2781,-1.3044,-.9427;-1.6329,.1713,-1.0663;-.9176,-.7646,-.5127;1.1119,-.7877,-1.9794;-1.2418,-1.4506,.65;.6723,-2.288,-.06;-2.3825,-1.1411,1.3355;-3.1468,-.1187,.7635;-2.7526,.4941,-.4161;.6397,2.8342,-1.2565;2.464,-.4359,2.1519;1.4318,-1.5878,-2.6455;.5201,-.0755,-2.5487;-2.6755,-1.6355,2.2507;-3.3634,1.274,-.8518;-.4031,2.9639,-1.5313;1.206,2.5431,-2.1446;1.0415,3.7726,-.8754;3.0435,.2915,2.7188;3.1389,-1.0752,1.5809;1.8883,-1.0556,2.8338; -2034.58218058 2060.98964689 -4095.57182748 -6899.20169844 2803.62987096 -4063.83383112 2029.25165054 2.00262685 83.000094530087 83.000094530087 166.000189060174 -133.594044020375 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7113 -2421.0129 -2102.9545 -525.9753 -524.7487 -524.7152 -523.4612 -522.5552 -394.8033 -393.3735 -284.5870 -282.4929 -282.4666 -282.3802 -282.1199 -281.5349 -281.4328 -281.3608 -281.2004 -260.9790 -219.5598 -199.8198 -199.5740 -199.5700 -184.2286 -163.8761 -163.7731 -163.6429 -133.9779 -133.9703 -133.8983 -35.2754 -33.1965 -32.3224 -31.9520 -31.0367 -29.7624 -29.7201 -27.6779 -25.8288 -25.4293 -24.0054 -23.5729 -22.5938 -22.2272 -21.6875 -21.1245 -20.1686 -18.8308 -18.8010 -18.1895 -17.7430 -17.3347 -17.1406 -16.5277 -16.2150 -15.9585 -15.8411 -15.5820 -15.4023 -15.2691 -15.1304 -15.0233 -14.8990 -14.4465 -14.4033 -14.0720 -13.5824 -13.2502 -13.1121 -12.9077 -12.4768 -11.8822 -11.7263 -11.4769 -11.4350 -11.2981 -11.1507 -10.9120 -10.7964 -10.5787 -9.8362 -8.8770 0.3972 1.1887 1.8833 2.5457 2.6301 2.9649 3.1369 3.4083 3.6668 3.9279 3.9884 4.3355 4.4479 4.4929 4.6982 4.8426 5.1156 5.1477 5.3291 5.4429 5.7275 5.8195 5.9207 6.1439 6.3366 6.6072 6.9403 6.9673 7.1318 7.3634 7.5009 7.6291 7.7299 7.9016 8.2152 8.3078 8.4568 8.5343 8.6794 8.9138 9.0220 9.1659 9.3254 9.5783 9.7260 9.8925 9.9933 10.3121 10.4726 10.5460 10.6656 10.9194 11.0429 11.1856 11.4230 11.5267 11.6676 11.7050 11.9473 12.1089 12.2486 12.3437 12.4242 12.6050 12.7529 12.8377 13.1678 13.2552 13.3537 13.5060 13.6323 13.6740 13.7479 14.0230 14.0618 14.2628 14.3618 14.4880 14.6165 14.7448 14.9174 15.0652 15.2141 15.4198 15.4978 15.8214 15.9259 16.3323 16.4736 16.5304 16.7614 16.9190 17.2127 17.3396 17.5793 17.6625 17.9296 18.0438 18.3061 18.3442 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