Orca 5.0.4 RELEASE 1 2 25s9p5d4f3g2h 9s5p4d3f2g 7s6p5d4f3g2h 6s5p4d3f2g 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 367 ENuc 9.6970784424 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.733e-06 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.037 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 SP CCSD(T) aug-cc-pV5Z aug-cc-pV5Z/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00109 -0.00085 0.00023 -0.00106 0.00057 -0.00049 -0.00070 0.00055 -0.00015 0.00056 0.00142 0 1 2 3 C H H H 1.411377 -0.470508 -0.470464 -0.470406 0.455744 0.181415 0.181435 0.181406 0 1 2 3 C H H H 6.7104 0.7634 0.7630 0.7632 6.0000 1.0000 1.0000 1.0000 -0.7104 0.2366 0.2370 0.2368 3.7454 0.9636 0.9633 0.9634 2.7644 0.9586 0.9583 0.9584 0.9810 0.0050 0.0050 0.0050 0.9217 0.9213 0.9215 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.710372 0.236603 0.236985 0.236785 1.194786 -0.064958 -0.064891 -0.064937 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.58107596 9.69707844 -49.27815440 -71.62307167 22.34491727 -79.13228974 39.55121379 2.00075503 0.761744 0.5 0.750000 0.011744 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 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13.1462 13.1475 13.5490 13.5510 15.3938 15.4892 15.6609 16.0430 16.0454 17.0001 17.0005 17.1154 17.1991 17.7543 17.8772 18.9538 18.9542 19.5271 19.5284 19.5958 19.5965 20.1691 20.1731 21.6592 21.6624 22.3126 23.2543 23.2941 23.2970 26.4559 26.9401 29.1611 29.1653 29.8029 29.8050 30.2500 30.3526 30.9045 33.2961 33.3098 34.6366 34.6372 35.1042 35.9376 36.1962 36.2041 36.3695 36.3698 37.5161 38.5569 39.3814 39.5992 39.6048 39.8087 39.8093 41.0571 41.4709 41.4722 43.2011 43.2040 43.7474 43.7526 44.9291 44.9319 45.4318 45.4481 45.7982 45.7999 49.7357 52.2161 52.2180 52.3696 52.3807 53.4491 54.6189 55.3410 55.3457 55.4488 55.4689 57.0330 57.2199 57.2223 59.6534 62.1163 62.1180 64.0914 64.0927 65.5826 66.8539 68.1635 68.1652 71.3429 71.3432 74.0367 74.0514 77.7507 78.3887 78.4414 78.4466 79.5529 79.6711 79.6840 80.4830 82.1831 82.1844 82.8195 85.4626 85.4671 85.7163 87.6483 87.6543 89.6680 90.1307 91.1245 91.3171 91.3224 93.2661 93.2666 94.0970 94.5802 94.9799 94.9878 96.9545 96.9587 97.0496 97.0569 97.7996 97.8069 97.8177 98.3823 98.3857 98.3947 98.4210 98.4231 100.9171 103.2316 104.6777 104.6826 106.7577 108.2390 109.8288 111.4087 111.4150 111.4495 111.4710 116.0666 116.2989 116.3025 119.2150 119.4597 119.5190 119.5290 121.0062 121.8889 121.8930 126.1481 126.1561 126.5889 126.5962 128.5279 128.5340 128.8478 132.1195 132.1222 134.1609 135.4751 136.2220 136.5997 136.6176 142.2419 143.4354 143.4466 146.1995 146.2213 150.2254 150.2695 153.4822 153.5107 154.9322 159.4335 162.9344 162.9424 164.1823 164.5152 166.4938 167.1257 168.5930 168.5960 173.0243 173.0679 173.0887 173.2370 173.2429 176.7443 178.4175 178.4215 186.0000 186.0075 186.3455 187.5986 187.6121 197.6015 199.9792 201.6062 203.4541 203.4554 204.7201 205.7309 205.7360 206.4307 206.4461 215.5623 215.5753 217.3125 218.6901 218.7053 226.4756 226.7341 226.7386 239.6852 241.0692 241.1077 256.1345 261.7862 261.7899 261.8730 263.9382 267.7398 267.7506 268.7535 275.8024 275.8218 275.8630 279.8435 284.2529 284.2584 287.6754 287.6840 288.9078 291.0099 291.0325 292.1403 304.2979 304.3117 314.5693 315.9661 315.9694 321.4677 321.4831 327.2688 328.2701 328.2761 328.9236 360.4385 361.0158 361.0194 361.3228 361.6817 361.6893 362.4192 362.4263 363.7952 363.8108 368.3633 368.3678 369.2313 370.0159 370.0231 375.3153 375.8288 375.8946 377.0418 378.4713 378.5908 378.6238 382.8385 388.6209 391.8340 393.3645 393.3684 394.7216 394.7341 397.1801 397.7368 397.7743 401.5139 401.5264 401.6007 402.5327 402.7029 402.7046 405.8126 406.9500 410.9948 411.0020 412.1897 418.3658 418.8006 418.8069 423.4974 424.0199 428.8286 428.8464 429.9961 438.3840 438.4217 442.8725 447.3873 447.5270 452.9405 452.9530 456.3427 456.3514 481.3230 481.4144 486.7325 489.8305 489.8484 490.4609 497.2649 503.5059 503.5174 504.8484 504.8908 515.5113 536.2709 536.2840 539.9040 543.9815 544.0436 570.4481 600.9134 600.9819 1143.5549 UP 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 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8.2240 9.0801 9.0821 10.6709 10.6729 10.7774 12.3825 13.5342 13.5355 13.6285 13.6306 15.4696 15.5771 16.0776 16.1163 16.1188 17.0755 17.0758 17.1339 17.3291 17.8324 18.3336 19.1064 19.1072 19.5617 19.5634 19.8784 19.8793 20.1930 20.1972 21.7164 21.7195 22.3252 23.2861 23.7115 23.7141 27.5395 28.3561 29.2893 29.2936 30.0174 30.0194 30.3053 30.4485 31.1431 33.3571 33.3710 34.8084 34.8088 35.1885 36.2199 36.2278 36.4600 36.4844 36.4847 37.5435 38.6793 39.5869 39.7123 39.7176 39.8576 39.8581 41.0798 41.5834 41.5848 43.3992 43.4025 43.7862 43.7915 44.9617 45.0439 45.4800 45.4964 46.6226 46.6234 49.9914 52.5138 52.5162 52.6015 52.6128 53.9419 54.7546 55.4353 55.4414 55.4463 55.8085 57.3466 57.5494 57.5516 60.0042 62.3160 62.3180 64.2653 64.2657 66.9202 67.4050 68.3007 68.3033 71.4732 71.4736 74.0917 74.1064 77.9811 78.5689 78.5746 78.5917 79.5758 79.7467 79.7595 80.5130 82.3624 82.3644 82.9533 85.5621 85.5665 85.9496 87.6712 87.6773 89.6887 90.1393 91.1363 91.8347 91.8409 93.2865 93.2867 94.1867 94.7804 95.1401 95.1487 97.0975 97.1055 97.1848 97.1894 97.8537 97.8607 97.8820 98.4567 98.4586 98.5305 98.5390 98.6451 100.9544 103.3316 104.8677 104.8730 106.9232 108.5301 110.6637 111.7636 111.7859 111.8315 111.8381 116.4799 116.4857 116.4954 119.2781 119.6051 119.6152 119.7344 121.3850 122.4022 122.4063 126.3447 126.3536 126.7735 126.7804 128.7078 128.7151 129.0791 132.3545 132.3568 134.6906 136.0087 136.4906 136.7018 136.7190 142.3285 143.6882 143.6994 146.3777 146.3996 150.4349 150.4789 153.5660 153.5947 155.0895 159.7967 163.0148 163.0229 164.3403 164.6006 166.4753 167.2608 168.6332 168.6369 173.1049 173.3079 173.3144 173.3836 173.4032 176.7435 178.8683 178.8724 186.0886 186.0962 186.5168 187.7718 187.7850 197.7628 200.1545 201.7510 203.4730 203.4742 204.6874 205.8509 205.8561 206.5538 206.5691 215.8113 215.8244 217.6281 218.7244 218.7399 226.6417 226.7967 226.8017 239.8391 241.1282 241.1666 256.6464 262.0886 262.1605 262.1641 264.7897 268.1119 268.1227 269.2915 276.0762 276.1174 276.1725 280.1756 284.5534 284.5590 288.2195 288.2281 289.4810 291.5291 291.5515 292.5805 304.5602 304.5741 314.7744 316.4804 316.4837 321.6835 321.6989 327.3533 328.4668 328.4727 329.4765 360.4709 361.0571 361.0602 361.3223 361.6808 361.6883 362.8405 362.8478 363.8702 363.8834 368.4130 368.4170 369.5281 370.0382 370.0452 375.3208 375.8392 375.9048 377.0233 378.4874 378.6111 378.6439 382.8713 388.7721 391.8299 393.3717 393.3752 394.7077 394.7202 397.1427 397.7360 397.7740 401.5079 401.5203 401.6388 402.5429 402.7167 402.7185 405.8256 406.9563 410.9817 410.9889 412.2589 418.3778 418.8573 418.8636 423.5025 423.9868 428.8695 428.8872 430.0517 438.3780 438.4156 442.9271 447.4318 447.5716 452.9652 452.9777 456.3062 456.3150 481.2932 481.3846 486.7995 489.8451 489.8631 490.4181 497.2821 503.5098 503.5213 504.9524 504.9948 515.4710 536.3175 536.3306 539.9426 543.9749 544.0370 570.4358 600.9145 600.9830 1143.8062 DOWN -39.581075110 -0.225235860 -39.806310969 0.008117148 UHF -0.005808585 0.0000000 0 1 2 3 C H H H -0.741724 0.247082 0.247407 0.247235 1.096098 -0.032050 -0.032011 -0.032037 0 1 2 3 C H H H 1.394675 -0.464937 -0.464900 -0.464838 0.450492 0.183167 0.183183 0.183158 0 1 2 3 C H H H 6.7417 0.7529 0.7526 0.7528 6.0000 1.0000 1.0000 1.0000 -0.7417 0.2471 0.2474 0.2472 3.8579 0.9772 0.9770 0.9771 2.6189 0.9096 0.9094 0.9095 1.2391 0.0676 0.0676 0.0676 0.8731 0.8728 0.8729 0 1 0 2 0 3 -39.812119554756 0.00109 -0.00084 0.00024 -0.00106 0.00060 -0.00046 -0.00070 0.00054 -0.00016 0.00055 0.00139 MDCI