Orca 5.0.4 RELEASE 1 2 25s9p5d4f3g2h 9s5p4d3f2g 7s6p5d4f3g2h 6s5p4d3f2g 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 287 ENuc 6.1717683623 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 5.800e-06 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.021 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 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 0.23904 -0.15956 0.07947 0.17261 -0.11520 0.05741 -0.61557 0.41084 -0.20473 0.22699 0.57697 0 1 2 C H H 1.226416 -0.613153 -0.613263 1.131119 0.434414 0.434467 0 1 2 C H H 6.5058 0.7471 0.7471 6.0000 1.0000 1.0000 -0.5058 0.2529 0.2529 3.7520 0.9225 0.9225 1.8000 0.9179 0.9179 1.9520 0.0046 0.0046 0.9000 0.9000 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.505764 0.252872 0.252892 2.137869 -0.068942 -0.068928 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -38.94088467 6.17176836 -45.11265303 -63.94470094 18.83204791 -77.86066019 38.91977552 2.00054238 2.016267 1.0 2.000000 0.016267 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 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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 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 -306.5296 -25.8462 -16.8475 -12.3056 -11.1454 0.6525 0.9667 1.6791 1.7708 2.6764 2.9534 4.1767 4.4964 4.9114 5.3017 5.3394 6.1899 6.2476 6.3524 6.6805 7.1101 7.6344 8.0595 8.2308 8.9148 9.3058 10.8153 11.6866 13.0578 13.1363 13.9499 14.0411 15.0596 15.3138 15.3922 16.1064 16.1815 16.8937 17.0152 17.0266 17.7149 18.4585 18.4715 18.5019 18.7980 18.9834 20.6363 21.5138 21.6509 22.1705 22.9109 23.3738 26.2735 27.8666 28.4863 29.3628 30.2805 30.5811 31.3507 33.0985 34.4480 34.7006 35.6838 35.7513 36.1012 36.4931 37.9326 38.1970 38.3299 38.6664 39.9402 40.0840 40.5052 40.5072 41.7530 42.1764 44.4653 44.4670 44.6924 44.7491 45.8654 46.1780 47.7867 47.8985 48.7999 49.5040 50.0453 50.9005 51.7691 53.0962 53.1007 54.0517 56.5631 56.8372 57.2049 57.5601 60.1056 64.8170 64.9946 66.4218 67.2926 70.0662 72.7109 72.7701 73.8369 74.4491 76.9336 78.0348 78.8708 78.9071 82.6592 82.8434 82.9726 83.9577 85.5350 87.1802 88.9510 89.5745 89.8855 90.6228 90.7315 91.6654 91.6665 93.1307 94.1728 94.1777 94.4200 95.1272 96.1968 97.0899 97.7442 98.6762 102.0712 102.5167 103.0464 103.1360 104.0225 104.5048 106.0532 107.8419 108.5765 109.3374 110.2433 110.6372 112.1601 112.2507 112.9045 113.2890 114.3870 115.8346 118.4686 118.8115 119.0935 122.4096 124.6865 125.1010 125.2872 126.5889 129.3059 130.0586 132.1331 132.9208 132.9998 136.2556 140.0204 141.1944 141.6719 147.2055 147.7565 148.4121 154.5823 155.8137 157.0600 159.9428 159.9506 163.8389 165.4417 165.9881 167.9243 168.7345 169.2054 173.0896 175.9307 184.6353 186.7342 186.8243 187.6964 193.3358 193.6275 195.0333 200.5758 203.8395 205.3813 207.8496 214.0523 215.4790 217.5985 220.4235 228.5525 229.0363 245.3794 245.9233 245.9675 250.7332 252.1165 253.6013 260.5401 260.6972 261.7493 265.2216 267.1437 273.1636 273.1946 278.0708 281.4340 284.1107 284.2129 284.2366 287.1318 287.7428 290.1627 292.9473 296.5859 297.1400 303.4850 305.6016 314.3597 320.1648 321.0981 326.2109 331.3756 340.8481 346.8962 359.6248 359.6817 360.3209 360.4994 360.9740 363.5846 365.2963 367.6201 369.5565 370.6140 371.2364 372.3496 374.7444 379.5910 381.5107 388.5339 389.9139 390.4764 390.5607 393.0074 394.3742 395.9726 398.6494 400.1076 402.0734 403.6685 406.5792 410.3321 410.4994 412.9267 415.0791 416.2534 421.5952 424.1084 431.1155 442.1083 443.0736 447.0499 447.5580 450.6533 457.9430 485.3606 486.6375 488.0680 492.6814 495.0222 506.4595 510.2606 522.1388 534.1866 540.3131 579.6341 585.0093 1096.8963 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 1.0000 1.0000 1.0000 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 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 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67.5713 68.0726 70.8648 72.8958 72.9194 74.6528 75.1134 77.1424 78.2598 79.0589 79.1927 82.9645 83.0826 83.3085 84.2538 85.6536 87.6967 89.4126 89.7403 90.0416 90.7945 90.9187 91.7356 91.7826 93.3391 94.3322 94.4111 94.6295 95.4718 96.6771 97.4229 97.9331 99.2102 102.5717 103.0352 103.5700 104.1813 104.3881 105.5343 106.5558 108.2227 109.6880 110.3123 110.7323 111.3635 113.0729 113.0933 114.0538 114.3708 114.8707 116.3444 118.9960 119.5773 119.7347 122.8849 125.1883 125.6241 125.8027 127.1212 129.9266 130.3013 132.7659 133.4717 133.6070 137.0980 140.6264 142.1364 142.1385 147.5562 148.2020 148.6723 154.8805 156.3983 157.3019 160.2409 160.6083 164.2758 165.5436 166.0371 168.3375 168.8470 169.2951 173.6236 176.5950 185.0480 187.0755 187.2313 188.0375 193.5197 193.9144 195.2461 200.7003 204.0907 205.7495 207.9724 214.3970 215.7980 218.0645 220.7984 228.9346 229.3268 246.4580 246.8512 246.9008 251.4329 252.8220 254.6405 261.2425 261.2631 262.5070 266.0321 267.6546 273.6252 273.9962 278.8499 282.2243 285.0908 285.3609 285.4197 287.9297 288.4565 290.9656 294.0833 297.4212 297.7531 304.2558 306.2449 315.2953 320.6994 322.0400 326.6512 332.0185 342.0280 348.0099 359.6584 359.7105 360.3612 360.5363 361.6379 363.5799 365.3077 367.6239 369.7992 370.8576 371.4169 372.4641 374.9812 379.6851 381.6085 388.6480 389.9682 390.4630 390.6127 393.0224 394.4058 395.9482 398.6883 400.1266 402.1497 403.7428 406.6541 410.3959 410.5809 413.0381 415.1273 416.3364 421.6978 424.1823 431.2647 442.1467 443.1441 447.1770 447.6324 450.7125 457.9608 485.4521 486.7285 488.0760 492.6779 495.0904 506.6493 510.2818 522.2647 534.3448 540.4555 579.6783 585.0585 1097.4540 DOWN -38.940884376 -0.179968037 -39.120852413 0.010225769 UHF -0.004299397 -0.0000000 0 1 2 C H H -0.532430 0.266205 0.266225 2.052051 -0.026029 -0.026022 0 1 2 C H H 1.216199 -0.608045 -0.608155 1.122147 0.438902 0.438951 0 1 2 C H H 6.5324 0.7338 0.7338 6.0000 1.0000 1.0000 -0.5324 0.2662 0.2662 3.8270 0.9330 0.9330 1.6950 0.8653 0.8653 2.1320 0.0677 0.0677 0.8475 0.8475 0 1 0 2 -39.125151810418 0.23904 -0.15602 0.08302 0.17261 -0.11264 0.05996 -0.61557 0.40172 -0.21385 0.23711 0.60268 MDCI