Orca 5.0.4 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 S S S P O O 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 1 1 1 2 3 3 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.2045,-1.2415,-.3221;-2.6382,1.1458,-.5273;1.5773,.0484,2.2711;1.3289,.0075,.3713;2.5385,-.5259,-.5383;1.0548,1.4592,-.2313;-1.4558,-.9502,.9637;-2.031,.454,1.0274;3.5446,-1.412,-.0332;.8288,1.7051,-1.6271;-3.8307,-.111,-1.0576;3.047,-2.8295,.1368;.3931,3.1408,-1.7838;-4.994,-.3089,-.1035;-1.0154,-1.2049,1.9294;-2.2331,-1.6875,.7559;-1.2718,1.1556,1.3759;-2.8233,.4651,1.7793;4.3487,-1.3674,-.7673;3.9284,-1.0236,.9128;1.7508,1.5144,-2.1811;.0531,1.0303,-1.997;-4.1899,.2469,-2.0239;-3.3114,-1.0509,-1.2563;3.8804,-3.4703,.427;2.2892,-2.8959,.9165;2.6254,-3.2209,-.7884;1.1477,3.8325,-1.4111;.2307,3.3558,-2.8401;-.5427,3.3264,-1.2582;-5.5274,.6261,.061;-5.6991,-1.0383,-.5051;-4.6659,-.6795,.8681; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1573.6577442759 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 1.697e-04 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.370 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.2045,-1.2415,-.3221;-2.6382,1.1458,-.5273;1.5773,.0484,2.2711;1.3289,.0075,.3713;2.5385,-.5259,-.5383;1.0548,1.4592,-.2313;-1.4558,-.9502,.9637;-2.031,.454,1.0274;3.5446,-1.412,-.0332;.8288,1.7051,-1.6271;-3.8307,-.111,-1.0576;3.047,-2.8295,.1368;.3931,3.1408,-1.7838;-4.994,-.3089,-.1035;-1.0154,-1.2049,1.9294;-2.2331,-1.6875,.7559;-1.2718,1.1556,1.3759;-2.8233,.4651,1.7793;4.3487,-1.3674,-.7673;3.9284,-1.0236,.9128;1.7508,1.5144,-2.1811;.0531,1.0303,-1.997;-4.1899,.2468,-2.0239;-3.3114,-1.0509,-1.2563;3.8804,-3.4703,.427;2.2892,-2.8959,.9165;2.6254,-3.2209,-.7884;1.1477,3.8325,-1.4111;.2307,3.3558,-2.8401;-.5427,3.3264,-1.2582;-5.5274,.6261,.061;-5.6991,-1.0383,-.5051;-4.6659,-.6795,.8681; 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 4 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.2045,-1.2415,-.3221;-2.6382,1.1458,-.5273;1.5773,.0484,2.2711;1.3289,.0075,.3713;2.5385,-.5259,-.5383;1.0548,1.4592,-.2313;-1.4558,-.9502,.9637;-2.031,.454,1.0274;3.5446,-1.412,-.0332;.8288,1.7051,-1.6271;-3.8307,-.111,-1.0576;3.047,-2.8295,.1368;.3931,3.1408,-1.7838;-4.994,-.3089,-.1035;-1.0154,-1.2049,1.9294;-2.2331,-1.6875,.7559;-1.2718,1.1556,1.3759;-2.8233,.4651,1.7793;4.3487,-1.3674,-.7673;3.9284,-1.0236,.9128;1.7508,1.5144,-2.1811;.0531,1.0303,-1.997;-4.1899,.2469,-2.0239;-3.3114,-1.0509,-1.2563;3.8804,-3.4703,.427;2.2892,-2.8959,.9165;2.6254,-3.2209,-.7884;1.1477,3.8325,-1.4111;.2307,3.3558,-2.8401;-.5427,3.3264,-1.2582;-5.5274,.6261,.061;-5.6991,-1.0383,-.5051;-4.6659,-.6795,.8681; -2002.86456244 1573.65774428 -3576.52230672 -5890.50543696 2313.98313024 -4000.76723607 1997.90267363 2.00248355 72.999978988391 72.999978988391 145.999957976783 -120.695351208652 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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5.1788 5.1924 5.3140 5.4040 5.4635 5.6582 5.7067 5.9004 6.0954 6.1591 6.3353 6.4076 6.7582 6.9494 7.0726 7.3308 7.3520 7.4691 7.7714 7.8671 8.0387 8.0880 8.2155 8.3335 8.5622 8.5777 8.6486 8.9289 9.0972 9.3853 9.4938 9.7692 9.9778 10.0751 10.2719 10.6675 10.9304 11.1288 11.2729 11.6013 11.8732 12.1367 12.2008 12.4600 12.7238 12.8167 13.0538 13.1260 13.1711 13.3059 13.3872 13.4131 13.4931 13.5441 13.6598 13.7894 13.8624 13.9398 14.0986 14.1436 14.3097 14.4764 14.5545 14.6064 14.7383 14.8724 14.8961 15.0838 15.2007 15.2681 15.3975 15.5321 15.7519 15.7755 16.0586 16.2464 16.3551 16.4973 16.7287 16.8213 16.9338 17.2552 17.6276 17.9280 18.0055 18.1593 18.4021 18.5931 18.6914 19.0768 19.2096 19.6064 19.6870 20.0124 20.3319 20.5883 20.9345 21.2249 21.4360 21.6708 21.7097 22.1087 22.1623 22.4595 22.9320 23.1143 23.4412 23.5077 23.7359 24.0049 24.1451 24.5297 24.6493 24.9509 25.1199 25.4439 25.5769 25.8107 26.0580 26.3367 26.6615 26.8260 27.0042 27.0908 27.3404 27.4319 27.5780 27.7183 27.9110 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