Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C N C C O H H H H H H H H H H 1 2 1 2 1 1 3 4 4 4 4 4 4 4 4 4 4 92.0556 AuxInfo=1/0/N:1,5,6,3,2,4,7/E:(2,3)/CRV:4.3,7.1/rA:17nCNC3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.5429,-.3085,-.4782;1.1476,-.6566,-.3634;.2445,.3166,-.0138;-1.05,-.114,.1396;-2.0377,.7857,.6805;-1.4632,-1.4709,-.1004;.5757,1.4794,.1137;2.6679,.5301,-1.1586;3.0017,-.0362,.4757;3.0799,-1.161,-.8905;.9531,-1.6082,-.1084;-2.3941,.45,1.6591;-2.9001,.8598,.0138;-1.6074,1.7752,.7929;-.9905,-1.8797,-.994;-2.5379,-1.4908,-.2781;-1.2652,-2.1456,.7419; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 453 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H10N2O_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 56 Dim 699 ENuc 328.3145908438 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.037e-05 Time for diagonalization 0.114 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.090 sec Total time needed 0.206 sec 6 7 6 7 6 6 8 1 1 1 1 1 1 1 1 1 1 92.0556 AuxInfo=1/0/N:1,5,6,3,2,4,7/E:(2,3)/CRV:4.3,7.1/rA:17nCNC3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.5429,-.3085,-.4782;1.1476,-.6566,-.3634;.2445,.3166,-.0138;-1.05,-.114,.1396;-2.0377,.7857,.6805;-1.4632,-1.4709,-.1004;.5757,1.4794,.1137;2.6679,.5301,-1.1586;3.0017,-.0362,.4757;3.0799,-1.161,-.8905;.9531,-1.6082,-.1084;-2.3941,.45,1.6591;-2.9001,.8598,.0138;-1.6074,1.7752,.7929;-.9905,-1.8797,-.994;-2.5379,-1.4908,-.2781;-1.2652,-2.1456,.7419; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 32 92.0556 AuxInfo=1/0/N:1,5,6,3,2,4,7/E:(2,3)/CRV:4.3,7.1/rA:17nCNC3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.5429,-.3085,-.4782;1.1476,-.6566,-.3634;.2445,.3166,-.0138;-1.05,-.114,.1396;-2.0377,.7857,.6805;-1.4632,-1.4709,-.1004;.5757,1.4794,.1137;2.6679,.5301,-1.1586;3.0017,-.0362,.4757;3.0799,-1.161,-.8905;.9531,-1.6082,-.1084;-2.3941,.45,1.6591;-2.9001,.8598,.0138;-1.6074,1.7752,.7929;-.9905,-1.8797,-.994;-2.5379,-1.4908,-.2781;-1.2652,-2.1456,.7419; -342.25399851 328.31459084 -670.56858935 -1115.46403926 444.89544990 -683.62181778 341.36781927 2.00259597 28.000005785390 28.000005785390 56.000011570781 -14.250466714128 -1.019070558309 -15.269537272437 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 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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 -542.8729 -410.9595 -410.8365 -297.9628 -295.6325 -295.1595 -295.1200 -34.1877 -30.8257 -29.8829 -24.0916 -23.7102 -21.9877 -19.0351 -17.9351 -16.2604 -16.1680 -15.0705 -14.5956 -14.4298 -13.7866 -13.7204 -13.1078 -12.8900 -12.7878 -10.0420 -9.2699 -8.6625 1.4866 2.2087 2.5246 2.9865 3.1551 3.3934 3.4369 3.8435 4.0759 4.1753 4.6008 4.7266 5.0472 5.0679 5.2567 5.4810 5.7542 6.2322 6.9396 7.4230 7.5048 8.0074 8.3414 9.0335 9.3326 9.6080 9.7804 10.0424 10.0765 10.2965 10.6910 10.7875 11.0256 11.2424 11.4961 11.7075 11.9793 12.1789 12.3080 12.4396 12.5744 12.9124 13.8545 13.8920 14.2214 14.4084 14.5745 15.1645 15.5841 15.9467 16.1906 16.9782 17.4732 17.7328 17.9850 18.2550 18.3631 18.9412 19.4038 19.5937 19.9068 20.2726 20.3522 20.5711 21.1149 21.6628 21.8371 22.3846 22.4501 22.8662 23.1389 23.3391 23.6479 23.7713 23.9624 24.4723 24.7281 24.9705 25.0527 25.3047 25.4742 25.7368 26.0085 26.1518 26.5238 26.9300 27.3549 27.8574 28.0168 28.3259 28.6245 29.0875 29.5211 29.6060 29.9600 30.1922 30.7338 30.8258 31.0451 31.3649 31.5600 31.7698 31.8710 32.0149 32.3036 32.8887 32.9952 33.2021 33.9912 34.3308 34.7258 35.1261 35.4050 36.1233 36.6812 37.6055 37.6451 38.1619 38.7431 39.1032 39.8226 40.0167 40.2971 40.9167 41.1103 41.5997 42.3262 42.8796 43.0607 43.4109 43.4965 43.6653 44.4389 45.2372 45.7579 46.4499 46.5978 47.0635 47.3664 47.9969 48.4539 49.4698 50.1632 50.9626 51.1319 51.8271 52.4574 52.6224 52.7814 53.7556 53.9070 54.4554 55.0008 55.1539 55.6652 55.7572 56.0076 56.2320 56.3581 56.7086 57.0092 57.2486 57.5597 57.8072 58.1380 58.8236 58.9964 59.5381 59.7001 59.9566 60.2176 60.5432 60.9194 61.3229 61.4487 61.6231 62.1238 62.5024 62.8052 63.0256 63.3910 63.7436 63.9539 64.5047 64.7638 64.8496 65.8549 66.1243 66.2558 66.6783 66.8866 66.9961 67.3558 68.0071 68.5525 68.8023 68.8626 69.4283 69.6350 69.8525 70.9080 71.3175 71.5725 71.9936 72.1957 72.5286 72.8769 73.4964 73.6943 73.9447 74.1882 74.4688 74.7305 75.3610 75.5894 76.1976 76.8941 77.1140 77.7196 78.1014 78.4288 78.6543 78.9541 79.1527 79.7566 79.9932 80.1967 80.4774 80.9984 81.1748 81.6102 82.0113 82.3692 82.4852 82.7627 83.1077 83.1547 83.6219 83.9182 84.1269 84.4877 85.1340 85.4217 85.6070 86.3738 86.8010 87.3244 87.3911 87.7737 88.0314 88.3814 88.4933 89.4216 89.9053 90.5955 91.0814 91.3271 91.7379 92.4094 92.9206 93.2323 93.5498 93.9973 94.4794 94.6894 95.3366 95.6211 95.8850 96.6235 96.9527 97.1420 98.0792 98.7312 99.1966 99.3674 100.2589 100.5135 100.5498 101.1258 101.2431 101.5445 102.2871 103.0162 104.0510 104.9381 105.2823 105.9375 106.7109 107.0758 107.3241 108.1185 108.4080 108.7083 109.1577 109.4968 110.1350 110.6371 111.0579 111.4486 111.5798 111.7247 112.4909 112.5798 112.9378 113.9731 114.5495 115.6046 116.4872 116.9590 117.1701 117.8390 118.3374 119.3029 120.0051 120.5142 121.3204 121.9610 122.4917 123.7369 124.0954 125.1522 126.8616 127.4440 128.4970 128.9509 130.8058 131.7944 132.1334 133.7890 135.4048 136.6803 138.0069 139.9527 142.5268 143.5482 143.8146 146.9374 147.5310 148.6761 149.1950 149.8825 151.2127 151.7000 151.8828 152.3646 152.7783 153.3021 154.1411 154.3786 155.3588 155.6113 156.8123 157.3021 157.7030 158.4486 159.9935 160.1908 160.4697 161.6027 162.2023 162.5610 162.7268 163.1794 163.4538 163.8670 164.1251 164.3943 164.6513 165.2193 165.4365 165.6144 166.1038 166.2299 166.7739 166.9716 167.1851 167.4818 167.9384 168.2743 168.3695 169.4513 170.1000 170.4165 171.3158 171.4752 171.8240 172.3264 173.0944 173.2704 173.3887 173.5600 173.7536 174.1202 174.6376 174.9344 175.0610 175.4558 175.8245 176.0901 176.3820 176.7594 177.1184 177.4279 177.7813 178.4134 178.5113 178.8284 178.9549 179.5280 179.9921 180.3038 180.8294 181.7698 182.3504 182.8303 183.1167 183.2264 183.9773 184.3172 184.8390 185.4046 185.7803 186.1114 186.2324 187.0011 187.3319 188.1130 188.2275 189.6613 189.8686 190.6181 192.0902 192.4148 192.7987 193.0673 193.8271 195.1384 195.1936 195.9394 197.4634 197.8046 198.0696 199.1000 199.9456 200.2126 201.6302 202.4879 203.5254 204.2149 205.1384 205.3315 205.9736 206.0197 206.4338 206.8382 207.0462 207.1560 207.4559 207.9674 208.2512 208.2782 208.6243 209.2198 209.3843 210.0908 210.6070 210.9407 211.1616 211.5949 212.0034 212.9776 213.2459 214.0384 214.2435 214.6087 214.7884 215.2369 215.4008 215.5562 215.7181 216.2355 216.6695 216.8413 217.1173 217.2207 218.1666 218.5327 218.8676 219.5112 219.8713 220.0326 220.6860 221.0102 221.0825 221.9342 222.7836 223.4752 223.6251 224.3786 225.1038 225.6878 226.2543 226.6364 227.4377 227.7302 228.4829 228.8058 229.0965 229.4949 230.4797 230.9802 231.1584 231.7566 232.1210 232.5382 232.9623 233.2921 233.3743 233.8382 234.1359 234.5113 234.5750 234.6231 234.7753 235.2553 235.3604 235.6509 235.8613 236.1683 236.4589 236.7148 236.9197 237.3662 237.6696 238.0236 238.4494 239.2042 239.7370 240.4831 240.9849 241.0945 241.9277 242.2585 243.0375 244.3941 244.8090 245.9925 246.2444 246.7565 247.2750 247.4810 248.3326 249.1768 249.3374 249.5892 250.1811 250.5455 250.8020 251.4349 251.8310 252.4024 252.5546 253.4394 254.5136 255.0618 255.8743 256.4026 257.9799 259.1097 260.4445 261.7486 262.4482 264.0757 264.3156 266.3840 267.0676 267.7135 268.8405 269.5175 270.5181 271.2116 271.2801 271.4652 272.2151 272.7005 273.0343 273.2402 273.8678 274.6524 274.9868 275.2188 275.5301 275.6937 275.9088 276.2514 276.9690 278.1234 279.1840 280.1555 280.4020 280.7099 281.5190 281.8302 282.9044 283.2494 283.7820 284.5992 285.4942 287.0736 287.6812 288.8745 289.0673 290.5412 292.1516 292.4797 292.9633 293.4985 294.1728 295.1587 296.2554 297.3745 300.3362 302.6761 305.6642 306.2275 312.3662 313.4923 313.8814 318.3481 322.5772 325.2735 326.6506 327.3784 328.2560 328.5570 330.7371 331.0126 332.3686 332.5775 333.5988 334.0609 335.2520 337.1727 337.9741 340.0749 343.0129 343.7460 346.8295 350.0147 369.2807 370.6119 371.2439 372.0822 380.3466 398.4379 405.3358 418.0038 788.5537 804.8254 805.1873 806.4523 1050.6647 1055.7271 1334.5976 4049.4679 4067.6213 4067.8485 4069.2414 5413.0274 5417.6478 6944.0410 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C N C C O H H H H H H H H H H 0.011374 -0.397510 0.454166 -0.317937 -0.037872 -0.041653 -0.509831 0.101063 0.064367 0.048725 0.172913 0.056500 0.052313 0.131110 0.081431 0.078628 0.052212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C N C C O H H H H H H H H H H 0.141738 0.519099 -0.801289 0.362798 0.146495 0.131593 0.253637 -0.056793 -0.066982 -0.069631 -0.188884 -0.066497 -0.065724 -0.055366 -0.061426 -0.054630 -0.068138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C N C C O H H H H H H H H H H 5.9886 7.3975 5.5458 7.3179 6.0379 6.0417 8.5098 0.8989 0.9356 0.9513 0.8271 0.9435 0.9477 0.8689 0.9186 0.9214 0.9478 6.0000 7.0000 6.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0114 -0.3975 0.4542 -0.3179 -0.0379 -0.0417 -0.5098 0.1011 0.0644 0.0487 0.1729 0.0565 0.0523 0.1311 0.0814 0.0786 0.0522 3.8507 3.0201 4.2336 2.9193 3.8260 3.8490 1.9819 0.9960 0.9878 0.9863 1.0201 0.9844 0.9861 0.9979 0.9915 0.9886 0.9901 3.8507 3.0201 4.2336 2.9193 3.8260 3.8490 1.9819 0.9960 0.9878 0.9863 1.0201 0.9844 0.9861 0.9979 0.9915 0.9886 0.9901 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8979 0.9791 0.9784 0.9757 1.1692 0.9759 1.1823 1.8788 0.8883 0.9029 0.9784 0.9802 0.9667 0.9744 0.9825 0.9794 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 6 3 4 3 5 4 11 4 12 4 13 5 14 5 15 5 16 -342.953556738 -0.007760449 -342.961317186971 -1.86038 1.42766 -0.43272 -4.39781 2.83688 -1.56092 0.23854 -0.19540 0.04313 1.62036 4.11864