Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.7873,1.8004,1.1112;-1.636,-.1084,-1.2045;-2.5059,-.1793,.8799;-2.3484,-2.0456,-.4133;-4.4888,-3.1048,.2931;-4.8572,-3.6861,-1.0661;-2.9879,-2.9547,.5098;-6.3562,-3.8873,-1.234;-2.1965,-.7333,-.1432;-1.2982,1.2535,-1.02;-.0182,1.4156,-.3427;1.0461,1.5658,.1946;-4.9687,-2.1315,.4292;-4.8814,-3.7527,1.0833;-4.3447,-4.6442,-1.2028;-4.4926,-3.028,-1.86;-2.4992,-3.9274,.4122;-2.7901,-2.6051,1.5224;-6.895,-2.9438,-1.1348;-6.5971,-4.3027,-2.2125;-6.751,-4.5702,-.4802;-2.0636,-2.382,-1.3163;-1.239,1.6814,-2.0217;-2.0773,1.7864,-.4701; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 787.9135382304 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 1.150e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.156 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.7873,1.8004,1.1112;-1.636,-.1084,-1.2045;-2.5059,-.1793,.8799;-2.3484,-2.0456,-.4133;-4.4888,-3.1048,.2931;-4.8572,-3.6861,-1.0661;-2.9879,-2.9547,.5098;-6.3562,-3.8873,-1.234;-2.1965,-.7333,-.1432;-1.2982,1.2535,-1.02;-.0182,1.4156,-.3427;1.0461,1.5658,.1946;-4.9687,-2.1315,.4292;-4.8814,-3.7527,1.0833;-4.3447,-4.6442,-1.2028;-4.4926,-3.028,-1.86;-2.4992,-3.9274,.4122;-2.7901,-2.6051,1.5224;-6.895,-2.9438,-1.1348;-6.5971,-4.3027,-2.2125;-6.751,-4.5702,-.4802;-2.0636,-2.382,-1.3163;-1.239,1.6814,-2.0217;-2.0773,1.7864,-.4701; 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 4 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.7873,1.8004,1.1112;-1.636,-.1084,-1.2045;-2.5059,-.1793,.8799;-2.3484,-2.0456,-.4133;-4.4888,-3.1048,.2931;-4.8572,-3.6861,-1.0661;-2.9879,-2.9547,.5098;-6.3562,-3.8873,-1.234;-2.1965,-.7333,-.1432;-1.2982,1.2535,-1.02;-.0182,1.4156,-.3427;1.0461,1.5658,.1946;-4.9687,-2.1315,.4292;-4.8814,-3.7527,1.0833;-4.3447,-4.6442,-1.2028;-4.4926,-3.028,-1.86;-2.4992,-3.9274,.4122;-2.7901,-2.6051,1.5224;-6.895,-2.9438,-1.1348;-6.5971,-4.3027,-2.2125;-6.751,-4.5702,-.4802;-2.0636,-2.382,-1.3163;-1.239,1.6814,-2.0217;-2.0773,1.7864,-.4701; -815.06936701 787.91353823 -1602.98290524 -2785.16725328 1182.18434804 -1443.71060488 628.64123786 2.29655727 53.999992965348 53.999992965348 107.999985930696 -65.068458220262 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 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18.2165 18.4587 18.7682 18.9349 19.5357 19.8315 19.8954 20.1771 20.3533 20.8254 21.0496 21.3442 21.7790 21.9794 22.1384 22.6850 22.8312 22.9621 23.5016 23.8611 24.1061 24.4556 24.6545 24.6874 25.1921 25.2756 25.6520 25.7654 26.0563 26.0564 26.3283 26.3831 26.6881 27.0506 27.1864 27.5865 28.0401 28.4375 28.6172 28.7765 29.0391 29.1950 29.3816 29.9671 30.4089 30.6674 30.9919 31.1086 31.2520 31.3548 32.0432 32.3141 32.7716 32.8562 32.8961 33.3161 33.5123 33.8642 33.9806 34.2016 34.5122 34.6481 34.9856 35.1165 35.3298 35.5079 36.0295 36.6145 36.6759 36.8954 37.2743 37.4527 37.8502 38.1882 38.6502 38.9339 39.1869 39.2757 39.3162 39.4514 39.6307 39.9151 40.1793 40.4113 40.6064 40.7408 41.1909 41.3772 41.6226 41.7867 42.0684 42.3589 42.5051 42.8104 43.0799 43.1467 43.4325 43.8914 44.2114 44.3225 44.5202 44.8351 45.2125 45.2743 45.8066 45.9887 46.2171 46.3372 46.8803 47.2645 47.5669 47.7212 48.2412 48.3206 48.6422 49.1467 49.9133 50.8285 51.3428 51.4719 52.6013 52.7590 53.9299 54.4670 54.7340 55.2087 56.8600 57.3919 57.4397 57.7463 58.7104 59.1914 59.3685 59.7458 60.1502 60.8111 61.2731 61.4468 61.8321 62.5475 62.9489 64.2122 64.8412 65.9616 66.6230 67.3384 67.8706 68.0529 68.9472 69.4281 69.7755 70.3831 70.8678 70.9540 71.0458 71.6951 71.9306 72.4963 72.7443 73.0057 73.1977 73.5115 73.8807 74.1970 74.2826 74.6095 74.7065 75.3011 75.7088 76.5676 76.9141 77.3042 77.7135 78.6170 78.7473 79.2205 79.3843 79.4803 80.0143 80.3975 80.6998 80.8679 81.1449 81.4080 81.5662 81.7918 82.2506 82.3655 83.0071 83.1689 83.3301 83.6844 83.9002 84.3087 84.4298 84.6414 84.9085 85.0277 85.2177 85.2449 85.2836 85.3858 85.6234 86.0956 86.2167 86.3551 86.5099 86.7663 86.8652 86.9927 87.1267 87.6709 87.7709 88.0301 88.3310 88.7768 88.9980 89.3198 89.5926 89.8807 90.2003 90.3214 90.3762 90.5921 90.9606 91.1763 91.9102 91.9897 92.1655 92.8391 93.1697 93.5066 93.5769 93.8193 93.8687 94.3112 94.5306 94.9411 95.4099 95.8590 96.2541 97.1886 97.4856 97.7763 97.8949 98.2628 98.3986 98.6222 98.7522 99.3889 99.6530 100.0992 100.6854 100.8939 101.3032 101.7145 101.9480 102.0817 102.4939 103.0434 103.1098 103.7531 104.7166 104.9050 105.1135 105.7427 105.9644 106.3850 106.9456 107.1632 107.1989 107.5907 107.6878 107.9400 108.1760 108.8105 108.9827 109.0939 109.5362 110.0965 110.4938 110.9434 111.2123 111.5262 111.8608 112.1433 112.8454 113.2887 113.4388 113.5578 113.7388 114.0445 114.5874 114.9319 115.2002 115.6253 115.8252 116.2426 116.6553 117.2314 117.5117 118.1079 118.5573 118.8960 119.1146 119.4678 119.6417 120.0035 120.3574 120.7136 120.9235 121.2424 121.7044 122.0416 122.1756 123.0458 123.9024 124.4387 125.6603 125.7671 126.2633 127.0876 127.1191 128.2292 128.3432 129.2734 129.5531 129.9091 130.3309 130.6039 130.8038 131.5174 132.6882 133.2674 133.3412 134.1850 134.4241 135.0223 135.1817 135.9020 136.3412 136.5766 136.8882 137.6252 138.0005 138.1631 139.4307 139.6485 140.2347 140.7894 140.9448 142.0444 142.8715 143.0028 143.2227 144.2024 144.2903 144.7978 145.3178 145.9339 146.6969 147.0932 147.9799 148.4097 148.5783 148.9937 149.1262 150.1350 150.6490 151.2106 151.4235 151.8164 152.3154 152.7921 152.9737 153.2393 153.4199 153.6506 154.2109 154.6064 154.9501 155.1379 155.3539 155.9700 157.1688 157.5299 157.9080 158.4015 158.5803 159.1763 159.9658 160.9228 162.5453 164.4656 167.8148 168.7981 169.1777 173.4801 174.8023 177.5381 177.8258 179.6282 181.1239 181.7132 185.7185 186.2533 188.3618 193.0661 194.0935 196.2390 199.0538 205.5746 207.1222 619.9952 637.5529 638.3114 639.4720 641.8597 643.9945 645.7545 645.9829 901.9686 945.6915 945.7295 959.2724 1172.4911 1197.6922 1207.5830 3255.1567 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.252208 -0.307608 -0.415343 -0.241490 -0.088868 -0.102779 -0.066879 -0.253982 0.472297 -0.036509 -0.297353 0.013599 0.073402 0.061792 0.054793 0.053491 0.095223 0.106682 0.076694 0.084994 0.073728 0.146040 0.113792 0.132076 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7478 8.3076 8.4153 7.2415 6.0889 6.1028 6.0669 6.2540 5.5277 6.0365 6.2974 5.9864 0.9266 0.9382 0.9452 0.9465 0.9048 0.8933 0.9233 0.9150 0.9263 0.8540 0.8862 0.8679 25.0000 8.0000 8.0000 7.0000 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 0.2522 -0.3076 -0.4153 -0.2415 -0.0889 -0.1028 -0.0669 -0.2540 0.4723 -0.0365 -0.2974 0.0136 0.0734 0.0618 0.0548 0.0535 0.0952 0.1067 0.0767 0.0850 0.0737 0.1460 0.1138 0.1321 1.2120 2.0784 2.0985 3.1561 3.8092 3.8727 3.9110 3.9650 4.3276 4.0028 4.0702 3.8277 1.0182 1.0175 1.0054 1.0170 1.0000 1.0228 1.0036 1.0050 1.0039 1.0342 0.9853 1.0033 1.2120 2.0784 2.0985 3.1561 3.8092 3.8727 3.9110 3.9650 4.3276 4.0028 4.0702 3.8277 1.0182 1.0175 1.0054 1.0170 1.0000 1.0228 1.0036 1.0050 1.0039 1.0342 0.9853 1.0033 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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