Orca 5.0.3 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C N C N N H H H H H H H H H 1 1 1 1 1 2 1 2 2 3 3 3 3 3 3 3 3 3 114.08429999999998 AuxInfo=1/0/N:1,5,3,2,4,7,8,9,6/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18CC3C3C3CN2C3NN2HHHHHHHHH/rB:s1;s2;s3;s4;s4;s6;s7;s2s7;s1;s1;s1;s3;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 540 RIJ-ON(X) (HFX calculated with O(N)) on functions 540 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H9N3_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 153 ENuc 435.2026361032 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.451e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec 6 6 6 6 6 7 6 7 7 1 1 1 1 1 1 1 1 1 114.08429999999998 AuxInfo=1/0/N:1,5,3,2,4,7,8,9,6/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:18CC3C3C3CN2C3NN2HHHHHHHHH/rB:s1;s2;s3;s4;s4;s6;s7;s2s7;s1;s1;s1;s3;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0 1 Freq RIJCOSX PBEh-3c CPCM(Acetonitrile) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 40.07 45.61 178.08 203.08 224.14 293.47 320.93 343.71 493.61 530.58 556.94 574.58 595.82 658.75 692.49 852.96 880.11 993.11 1002.17 1046.52 1062.64 1089.38 1093.43 1141.99 1146.03 1254.58 1345.28 1414.98 1446.96 1456.84 1510.41 1512.11 1513.52 1524.53 1536.41 1560.15 1679.23 1693.24 1696.47 3122.02 3122.68 3199.79 3201.26 3226.49 3228.10 3298.27 3679.66 3798.07 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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CPCM C N H 2.0400 1.8600 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1050 GEPOL Volume 1055.9992 GEPOL Surface-area 610.7369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -397.50320990 435.20263610 -832.70584601 -1400.88492613 568.17908012 -0.01477269 -792.03504927 394.53183937 2.00753138 33.000037769146 33.000037769146 66.000075538292 -30.251476642696 -2.888094814569 -33.139571457264 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -398.4033 -398.0350 -398.0340 -287.0005 -285.7438 -285.7430 -283.9495 -283.8315 -283.8305 -30.2135 -27.2774 -27.0420 -23.8768 -22.5646 -21.3880 -19.3824 -18.5757 -16.4533 -15.8686 -14.7609 -14.4544 -14.0239 -12.9741 -12.7424 -12.4310 -12.3827 -12.0755 -11.6418 -10.0682 -9.9142 -9.3404 -8.2561 -7.2954 -0.1113 0.9415 4.3347 4.6639 4.8659 4.9202 5.1423 5.5270 5.9932 6.2927 6.4900 6.5450 7.0482 7.2875 8.5920 8.6634 10.6602 10.8305 11.0568 11.8431 13.1995 13.3116 13.9260 14.3489 14.5212 14.9298 15.2364 15.9347 16.1554 17.0419 17.0455 17.5026 18.8515 18.8966 19.1273 19.4279 20.6214 20.9600 22.5977 23.4413 24.5431 24.6948 25.2582 26.2710 27.3685 27.5703 27.8261 28.0634 28.2075 28.2203 28.7533 28.9044 28.9737 29.4016 29.6155 29.7983 31.0398 32.3576 33.1091 35.2205 36.6961 37.5950 38.0898 38.1092 39.4665 39.5170 40.5717 41.9441 42.3180 45.3256 46.3225 47.5284 48.0661 49.2141 50.0085 50.8697 50.9107 52.0494 52.6367 53.6188 53.9770 55.0084 55.7162 58.8174 58.9399 60.6118 61.3121 61.8919 61.9739 63.5019 63.6935 64.3788 65.0779 65.5468 65.9285 66.7504 67.1739 67.8359 69.9877 70.9405 71.9554 72.2920 73.4671 76.4961 76.8116 77.1743 79.2749 82.8990 84.4611 90.0408 97.2810 366.1699 373.8579 377.3381 381.5188 383.4212 389.6125 523.5304 531.2698 531.5055 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C N C N N H H H H H H H H H -0.720080 0.289962 -0.420185 0.290719 -0.720632 -0.477595 0.514107 -0.822818 -0.476711 0.252978 0.245648 0.255841 0.255311 0.253520 0.245627 0.255580 0.389304 0.389425 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C N C N N H H H H H H H H H -0.361147 0.048646 -0.244970 0.048594 -0.361291 -0.229519 0.093547 -0.363591 -0.229050 0.152784 0.143432 0.155480 0.153592 0.153260 0.143298 0.155172 0.270844 0.270918 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C N C N N H H H H H H H H H 6.7201 5.7100 6.4202 5.7093 6.7206 7.4776 5.4859 7.8228 7.4767 0.7470 0.7544 0.7442 0.7447 0.7465 0.7544 0.7444 0.6107 0.6106 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7201 0.2900 -0.4202 0.2907 -0.7206 -0.4776 0.5141 -0.8228 -0.4767 0.2530 0.2456 0.2558 0.2553 0.2535 0.2456 0.2556 0.3893 0.3894 3.6872 3.7862 3.7604 3.7854 3.6872 3.0637 4.1022 2.8925 3.0648 0.9015 0.9057 0.8981 0.9074 0.9009 0.9057 0.8985 0.8349 0.8349 3.6872 3.7862 3.7604 3.7854 3.6872 3.0637 4.1022 2.8925 3.0648 0.9015 0.9057 0.8981 0.9074 0.9009 0.9057 0.8985 0.8349 0.8349 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 0.9786 0.9092 0.9210 0.9051 1.3584 1.4636 1.3600 0.8934 0.9786 1.4614 0.9084 0.9211 0.9055 1.4552 1.1478 1.4541 0.8165 0.8164 0 1 0 9 0 10 0 11 1 2 1 8 2 3 2 12 3 4 3 5 4 13 4 14 4 15 5 6 6 7 6 8 7 16 7 17 -0.009615539 -397.487973500702 1.09456 -1.05682 0.03773 -4.87315 4.63430 -0.23885 0.38130 -0.07350 0.30780 0.39142 0.99492 298.15 1.00 123.16 -397.48797350 0.15282238 0.00619172 0.00141627 0.00141627 -397.32612686 0.00902427 0.15282238 0.16184664 -397.32612686 0.00094421 -397.32518265 -397.32518265 -0.04351214 -397.36869479 0.11927871