Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H 1 2 1 2 2 2 2 2 2 3 4 4 4 4 4 4 4 4 128.0877 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,3,10/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18nNC3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:3.5472,.1007,-.1424;2.3198,-.4754,.1017;1.2781,.3946,-.1206;-.0938,.1599,-.0069;-.9375,1.2576,-.1897;-2.3114,1.1183,-.1152;-2.8757,-.1213,.1429;-2.039,-1.2106,.326;-.6592,-1.0878,.2563;2.2004,-1.6102,.5003;4.317,-.5453,-.1144;3.6327,.8124,-.8475;1.5225,1.3573,-.2807;-.5152,2.2358,-.394;-2.9406,1.9866,-.2608;-3.9495,-.2356,.2017;-2.4612,-2.1858,.5312;-.0345,-1.9514,.4121; 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 578 RIJ-ON(X) (HFX calculated with O(N)) on functions 578 RIJ-COSX (HFX calculated with COS-X)) on IntName C7H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 166 ENuc 490.5553204950 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 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 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 4.860e-04 Time for diagonalization 0.003 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 0.006 sec 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 578 RIJ-ON(X) (HFX calculated with O(N)) on functions 578 RIJ-COSX (HFX calculated with COS-X)) on IntName C7H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 166 ENuc 490.5700365287 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 1 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 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 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 4.859e-04 Time for diagonalization 0.003 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 0.005 sec 7 6 7 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 128.0877 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,3,10/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18nNC3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:3.5472,.1007,-.1424;2.3198,-.4754,.1017;1.2781,.3946,-.1206;-.0938,.1599,-.0069;-.9375,1.2576,-.1897;-2.3114,1.1183,-.1152;-2.8757,-.1213,.1429;-2.039,-1.2106,.326;-.6592,-1.0878,.2563;2.2004,-1.6102,.5003;4.317,-.5453,-.1144;3.6327,.8124,-.8475;1.5225,1.3573,-.2807;-.5152,2.2358,-.394;-2.9406,1.9866,-.2608;-3.9495,-.2356,.2017;-2.4612,-2.1858,.5312;-.0345,-1.9514,.4121; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -455.324181658755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H -0.405473 0.127499 -0.216758 0.038005 -0.170931 -0.125782 -0.158417 -0.120620 -0.158050 -0.273349 0.261215 0.245227 0.258158 0.128357 0.135998 0.134895 0.137213 0.162814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H 7.8300 5.3253 7.7673 5.5936 6.3249 6.2081 6.2393 6.2095 6.2923 8.4322 0.6259 0.6528 0.6448 0.7944 0.7824 0.7836 0.7788 0.7148 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8300 0.6747 -0.7673 0.4064 -0.3249 -0.2081 -0.2393 -0.2095 -0.2923 -0.4322 0.3741 0.3472 0.3552 0.2056 0.2176 0.2164 0.2212 0.2852 2.8416 4.1359 2.9792 3.6439 3.8160 3.8675 3.8162 3.8148 3.7744 2.1918 0.8444 0.8566 0.8530 0.9153 0.9116 0.9130 0.9110 0.8999 2.8416 4.1359 2.9792 3.6439 3.8160 3.8675 3.8162 3.8148 3.7744 2.1918 0.8444 0.8566 0.8530 0.9153 0.9116 0.9130 0.9110 0.8999 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0768 0.8320 0.8383 1.0680 1.9801 0.9127 0.8309 1.3318 1.3865 1.4689 0.9189 1.4223 0.9193 1.4245 0.9203 1.4154 0.9205 0.8774 0 1 0 10 0 11 1 2 1 9 2 3 2 12 3 4 3 8 4 5 4 13 5 6 5 14 6 7 6 15 7 8 7 16 8 17 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H -0.830003 0.674669 -0.767262 0.406425 -0.324931 -0.208097 -0.239309 -0.209535 -0.292285 -0.432225 0.374142 0.347188 0.355207 0.205648 0.217593 0.216375 0.221246 0.285153 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4901 -399.4158 -398.8145 -287.9190 -285.6361 -284.2918 -284.2752 -284.1717 -284.0200 -283.9734 -31.7835 -28.7016 -27.3442 -25.6950 -22.8020 -22.6676 -19.7170 -18.8971 -17.8140 -16.9376 -16.6416 -15.6112 -14.7176 -13.8758 -13.8271 -13.4247 -13.2772 -12.8881 -11.8253 -11.3317 -10.8449 -9.9455 -9.1916 -8.7345 -7.9483 -6.9836 0.6018 0.6640 2.6910 2.9250 3.8196 4.4311 4.9300 5.6724 5.8040 5.9027 6.7241 6.9852 7.6066 7.8621 8.9826 9.4680 9.7688 10.4644 11.1476 12.2938 12.9415 13.7668 14.3469 14.6474 15.6716 15.9152 16.0019 16.5725 16.6719 16.9486 17.0829 17.2912 17.5084 17.9539 18.4561 18.9083 19.9564 20.2010 20.4273 20.8838 22.7364 22.9753 24.4018 24.8696 24.8924 25.7326 25.9105 26.6091 26.8461 27.4579 27.7725 27.9514 28.7865 29.1725 29.3225 29.7837 30.2885 30.7759 31.4631 31.5355 32.6408 34.5590 35.3514 35.6789 36.1619 36.9853 37.9927 38.3322 40.1463 40.8589 41.8477 42.1493 42.7619 42.7996 43.2577 43.8912 47.0561 47.2540 49.1981 49.8781 51.0096 51.3941 51.7907 52.4444 53.4512 54.9389 56.0261 56.5983 56.6653 57.7712 58.2313 59.2128 59.8648 60.1175 60.7058 61.8875 62.6169 63.9526 64.6631 65.0239 66.0726 66.5875 67.5552 69.2007 70.4165 70.9868 71.8217 73.1667 74.5748 75.3657 76.0204 76.2257 76.5135 78.7180 79.1101 81.3399 83.6535 85.6458 92.7021 95.6022 360.1616 372.0926 372.3588 379.1890 385.2973 385.7242 396.6144 522.1295 528.8037 700.9224 128.0877 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,3,10/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18nNC3NC3C3C3C3C3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s1;s1;s3;s5;s6;s7;s8;s9;/rC:3.5472,.1007,-.1421;2.3198,-.4751,.1022;1.278,.3946,-.1213;-.0939,.1599,-.0072;-.9376,1.2576,-.1896;-2.3114,1.1184,-.1149;-2.8757,-.1214,.1431;-2.0388,-1.2106,.3257;-.6591,-1.0879,.2557;2.2001,-1.6096,.5017;4.3167,-.5456,-.1138;3.633,.8117,-.8478;1.5224,1.3573,-.2821;-.5153,2.2359,-.3936;-2.9408,1.9866,-.26;-3.9494,-.2356,.2021;-2.4611,-2.1857,.5308;-.0342,-1.9514,.4112; -455.34605584 490.55532049 -945.90137633 -1590.35411779 644.45274146 -907.35273342 452.00667758 2.00738790 36.000075792956 36.000075792956 72.000151585911 -33.873780303995 -3.170256422471 -37.044036726466 -0.010267772 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4897 -399.4155 -398.8154 -287.9190 -285.6357 -284.2912 -284.2746 -284.1708 -284.0192 -283.9727 -31.7837 -28.7011 -27.3455 -25.6952 -22.8020 -22.6675 -19.7168 -18.8971 -17.8143 -16.9380 -16.6414 -15.6114 -14.7175 -13.8756 -13.8278 -13.4244 -13.2770 -12.8880 -11.8255 -11.3322 -10.8441 -9.9456 -9.1917 -8.7347 -7.9483 -6.9832 0.6025 0.6643 2.6902 2.9253 3.8200 4.4314 4.9289 5.6732 5.8044 5.9033 6.7250 6.9860 7.6073 7.8624 8.9833 9.4690 9.7699 10.4645 11.1478 12.2948 12.9418 13.7667 14.3472 14.6478 15.6715 15.9146 16.0021 16.5725 16.6734 16.9492 17.0837 17.2918 17.5095 17.9541 18.4563 18.9096 19.9560 20.2017 20.4268 20.8833 22.7365 22.9760 24.4005 24.8710 24.8938 25.7330 25.9112 26.6100 26.8458 27.4566 27.7726 27.9514 28.7869 29.1727 29.3231 29.7847 30.2880 30.7771 31.4634 31.5372 32.6399 34.5570 35.3513 35.6777 36.1592 36.9860 37.9893 38.3364 40.1465 40.8609 41.8492 42.1494 42.7621 42.7999 43.2591 43.8943 47.0552 47.2547 49.1984 49.8787 51.0104 51.3958 51.7905 52.4436 53.4546 54.9407 56.0267 56.6004 56.6650 57.7718 58.2335 59.2128 59.8665 60.1190 60.7079 61.8897 62.6178 63.9516 64.6629 65.0264 66.0730 66.5843 67.5576 69.2002 70.4218 70.9865 71.8238 73.1679 74.5764 75.3669 76.0215 76.2259 76.5164 78.7205 79.1119 81.3399 83.6558 85.6464 92.7016 95.6051 360.1625 372.0932 372.3609 379.1898 385.3014 385.7253 396.6178 522.1325 528.8031 700.9219 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H -0.829926 0.674666 -0.767273 0.406416 -0.324924 -0.208129 -0.239258 -0.209595 -0.292225 -0.432270 0.374144 0.347204 0.355186 0.205638 0.217584 0.216379 0.221218 0.285166 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H -0.405386 0.127475 -0.216778 0.038014 -0.170940 -0.125778 -0.158432 -0.120619 -0.158049 -0.273390 0.261231 0.245244 0.258150 0.128355 0.135990 0.134893 0.137202 0.162818 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C N C C C C C C O H H H H H H H H 7.8299 5.3253 7.7673 5.5936 6.3249 6.2081 6.2393 6.2096 6.2922 8.4323 0.6259 0.6528 0.6448 0.7944 0.7824 0.7836 0.7788 0.7148 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8299 0.6747 -0.7673 0.4064 -0.3249 -0.2081 -0.2393 -0.2096 -0.2922 -0.4323 0.3741 0.3472 0.3552 0.2056 0.2176 0.2164 0.2212 0.2852 2.8417 4.1359 2.9792 3.6440 3.8160 3.8675 3.8162 3.8148 3.7744 2.1917 0.8444 0.8566 0.8531 0.9153 0.9116 0.9130 0.9110 0.8999 2.8417 4.1359 2.9792 3.6440 3.8160 3.8675 3.8162 3.8148 3.7744 2.1917 0.8444 0.8566 0.8531 0.9153 0.9116 0.9130 0.9110 0.8999 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0769 0.8320 0.8383 1.0680 1.9800 0.9127 0.8309 1.3319 1.3864 1.4688 0.9190 1.4224 0.9193 1.4245 0.9203 1.4154 0.9205 0.8774 0 1 0 10 0 11 1 2 1 9 2 3 2 12 3 4 3 8 4 5 4 13 5 6 5 14 6 7 6 15 7 8 7 16 8 17 -0.010268060 -455.324182280274 -1.62186 2.18446 0.56261 2.55802 -1.30048 1.25754 -1.24071 0.44717 -0.79354 1.58985 4.04109