Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N Si N C C C C C O H H H H H H H H 1 2 1 3 3 3 3 3 4 5 5 5 5 5 5 5 5 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1672,-.3871,.2699;-2.0924,.906,.2136;-.4722,.3461,.2924;-.0603,-.9891,.3356;1.2124,-1.3715,.3463;2.3604,-.4109,.3058;1.8473,.9964,.3044;.5559,1.3066,.2919;-2.4532,2.3772,.1098;-2.9397,-1.3616,.3483;-4.1577,-.2177,.2263;-.8455,-1.7316,.3659;1.4228,-2.4319,.3864;2.9826,-.5947,-.5792;3.0294,-.5777,1.1586;2.5614,1.8087,.3115;.2162,2.3328,.2838; 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H8N2OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 154 ENuc 509.6219545033 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 1.873e-03 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H8N2OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 154 ENuc 509.9237919013 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 1.874e-03 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 7 14 7 6 6 6 6 6 8 1 1 1 1 1 1 1 1 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1672,-.3871,.2699;-2.0924,.906,.2136;-.4722,.3461,.2924;-.0603,-.9891,.3356;1.2124,-1.3715,.3464;2.3604,-.4109,.3058;1.8473,.9964,.3044;.5559,1.3066,.2919;-2.4532,2.3772,.1098;-2.9397,-1.3616,.3483;-4.1577,-.2177,.2263;-.8455,-1.7316,.3659;1.4228,-2.4319,.3864;2.9826,-.5947,-.5792;3.0294,-.5777,1.1586;2.5614,1.8087,.3115;.2162,2.3328,.2838; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1674,-.3871,.2737;-2.0926,.9059,.2112;-.4722,.3461,.2891;-.0602,-.989,.3304;1.2125,-1.3715,.3435;2.3607,-.4109,.3089;1.8473,.9963,.305;.556,1.3064,.29;-2.4533,2.3771,.1081;-2.94,-1.3611,.3579;-4.158,-.2177,.2319;-.8455,-1.7316,.3557;1.4227,-2.432,.3808;2.9872,-.5945,-.573;3.0253,-.5776,1.1652;2.5614,1.8087,.3124;.2162,2.3326,.2805; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1672,-.3881,.3302;-2.0955,.9052,.1988;-.4731,.3479,.2523;-.0582,-.9866,.2589;1.2129,-1.3711,.3012;2.3627,-.4123,.3519;1.8476,.9947,.3124;.5573,1.3044,.2674;-2.4562,2.3722,.0649;-2.9392,-1.3497,.5069;-4.1583,-.2225,.2908;-.8439,-1.7277,.2113;1.4217,-2.4324,.293;3.0495,-.5933,-.4837;2.9617,-.5783,1.2558;2.5611,1.8074,.3202;.2174,2.3302,.239; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1581,-.3919,.3866;-2.0976,.9033,.1861;-.4733,.3507,.2155;-.0577,-.9832,.1868;1.2109,-1.3705,.2588;2.3573,-.4152,.3943;1.8467,.9929,.3219;.5585,1.3048,.2467;-2.4638,2.3641,.0149;-2.9243,-1.3286,.6622;-4.1507,-.2341,.3482;-.841,-1.7189,.0652;1.421,-2.4302,.2056;3.0991,-.5945,-.3923;2.8903,-.5836,1.3384;2.562,1.8039,.3322;.221,2.3309,.2001; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.146,-.3981,.3956;-2.0972,.9056,.1933;-.4728,.3555,.2066;-.0623,-.9801,.1684;1.205,-1.3701,.2498;2.3502,-.4169,.408;1.847,.993,.3205;.5601,1.3092,.2371;-2.4708,2.3647,.019;-2.904,-1.3249,.697;-4.1402,-.2484,.3567;-.8467,-1.7115,.0263;1.4143,-2.4295,.1849;3.108,-.6015,-.3617;2.8633,-.5846,1.3632;2.5657,1.8013,.3264;.2264,2.3362,.1802; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.13,-.4036,.3972;-2.0959,.9095,.1935;-.472,.3611,.197;-.0701,-.9778,.1581;1.1963,-1.3704,.2475;2.3407,-.4181,.4139;1.8465,.994,.3221;.5609,1.3153,.2317;-2.4799,2.3675,.0174;-2.872,-1.3245,.7037;-4.1261,-.2636,.3728;-.8567,-1.7052,.0102;1.4042,-2.4301,.1824;3.1041,-.6074,-.3494;2.8491,-.5886,1.3711;2.5692,1.7988,.3306;.2317,2.3435,.1715; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1232,-.406,.4171;-2.0967,.9095,.1888;-.472,.3631,.1822;-.0707,-.9756,.1319;1.1943,-1.3699,.2333;2.3359,-.4199,.4288;1.8457,.9928,.3258;.5614,1.3157,.2232;-2.486,2.3649,.0027;-2.859,-1.3129,.7579;-4.1201,-.2723,.3931;-.8553,-1.6992,-.0419;1.4036,-2.4282,.1537;3.1171,-.6098,-.3162;2.821,-.592,1.398;2.57,1.796,.3364;.234,2.344,.1565; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1262,-.4045,.4091;-2.0968,.9105,.1908;-.4722,.3627,.1874;-.0706,-.9762,.1429;1.1949,-1.3699,.2401;2.3381,-.4193,.4224;1.8461,.9929,.3245;.5612,1.315,.226;-2.4848,2.3673,.011;-2.8621,-1.3166,.7359;-4.123,-.2712,.3821;-.8562,-1.7012,-.0201;1.4036,-2.4289,.1674;3.1112,-.6091,-.3311;2.8341,-.5911,1.3861;2.5698,1.7967,.335;.2331,2.3431,.1618; 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1263,-.4039,.4083;-2.0973,.9115,.1893;-.4725,.363,.1863;-.071,-.976,.1436;1.1945,-1.3699,.2412;2.3382,-.4195,.4214;1.8461,.9928,.3256;.5613,1.3147,.2265;-2.4861,2.3681,.0093;-2.859,-1.3157,.7336;-4.1234,-.2732,.3832;-.8568,-1.7011,-.018;1.4031,-2.429,.1704;3.1095,-.6089,-.3342;2.8369,-.5923,1.3835;2.5698,1.7965,.3379;.2331,2.343,.1633; -668.419726652948 -668.419731249650 -668.419788452204 -668.419845908705 -668.419918345474 -668.419954160183 -668.419965244275 -668.419968021258 -668.419969538989 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N Si N C C C C C O H H H H H H H H -0.535349 0.574837 -0.195009 -0.073822 -0.178230 -0.230406 -0.185866 -0.064860 -0.456580 0.253605 0.268644 0.124867 0.137998 0.131071 0.130803 0.139984 0.158312 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N Si N C C C C C O H H H H H H H H 7.9492 12.9313 7.6618 5.9573 6.3059 6.4329 6.3152 5.9719 8.6279 0.6286 0.6130 0.7882 0.7793 0.7706 0.7721 0.7754 0.7193 7.0000 14.0000 7.0000 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 -0.9492 1.0687 -0.6618 0.0427 -0.3059 -0.4329 -0.3152 0.0281 -0.6279 0.3714 0.3870 0.2118 0.2207 0.2294 0.2279 0.2246 0.2807 2.8341 4.2064 3.1297 3.7354 3.8289 3.7136 3.8058 3.6803 2.1079 0.8403 0.8262 0.9114 0.9214 0.8908 0.8923 0.9207 0.8914 2.8341 4.2064 3.1297 3.7354 3.8289 3.7136 3.8058 3.6803 2.1079 0.8403 0.8262 0.9114 0.9214 0.8908 0.8923 0.9207 0.8914 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1216 0.8168 0.8186 1.0066 1.9995 0.9901 0.9677 1.8462 0.9104 0.9897 0.9201 0.9895 0.9013 0.9032 1.8374 0.9203 0.8848 0 1 0 9 0 10 1 2 1 8 2 3 2 7 3 4 3 11 4 5 4 12 5 6 5 13 5 14 6 7 6 15 7 16 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N Si N C C C C C O H H H H H H H H -0.949216 1.068703 -0.661844 0.042712 -0.305905 -0.432865 -0.315242 0.028061 -0.627947 0.371394 0.386973 0.211805 0.220710 0.229432 0.227918 0.224645 0.280664 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 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 2.0000 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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-13.2531 -12.2938 -11.5034 -10.7898 -10.6016 -10.2707 -8.9187 -8.8903 -8.6759 -6.5870 0.7623 0.8459 1.2351 2.8544 3.0739 3.5868 4.2060 5.0874 5.1668 5.4008 5.8598 6.2776 6.3684 6.7522 7.4392 7.7815 8.0594 9.0179 9.9893 11.3827 11.6432 12.6381 13.6297 14.0487 14.1643 14.5160 15.2592 15.3251 16.0639 16.2172 16.3229 16.6418 17.3035 18.2819 18.4109 19.0116 19.1743 19.3340 20.5807 21.6792 22.2191 22.2728 24.6069 25.3879 25.6748 26.0373 26.3293 26.6739 26.8728 27.2186 27.4251 28.0166 28.2457 28.3813 28.8766 29.7906 31.4537 31.6323 31.8632 33.1102 33.8026 34.2177 35.3676 35.6769 39.0462 39.7030 40.9477 41.0610 41.9413 42.4701 42.6009 44.1053 46.3286 46.6763 49.1674 49.5457 50.5797 52.0241 52.5377 53.5117 53.8536 54.2891 55.3381 56.3042 58.6399 58.9099 58.9473 59.2481 59.4114 60.3034 61.4394 61.6359 62.3794 62.6844 66.0503 66.3702 67.0623 67.3172 68.5557 71.7215 72.6752 73.5327 73.5633 74.3183 76.0591 76.2071 78.5332 83.5157 91.0150 365.3577 368.9459 378.9329 386.4051 387.5261 518.1561 526.7931 695.9480 132.1518 AuxInfo=1/0/N:6,5,7,4,8,1,3,9,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.1,9.3/rA:17nNSi3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:-3.1255,-.404,.4093;-2.0976,.9122,.1882;-.4727,.3635,.1841;-.0714,-.9757,.1412;1.1938,-1.3698,.2405;2.3377,-.4199,.4224;1.846,.9927,.3265;.5614,1.3148,.2259;-2.4873,2.3684,.0073;-2.8548,-1.3135,.7382;-4.123,-.2761,.3858;-.8572,-1.7004,-.0224;1.4024,-2.4289,.1694;3.1096,-.6093,-.3325;2.8353,-.5933,1.3849;2.57,1.7961,.3399;.2336,2.3432,.1625; -668.43498541 509.62195450 -1178.05693992 -1928.28454124 750.22760133 -1333.38392653 664.94894112 2.00524257 36.999970266478 36.999970266478 73.999940532956 -39.515349704346 -3.344540124812 -42.859889829158 -0.009898307 -0.009898256 -0.009897772 -0.009899725 -0.009906429 -0.009916659 -0.009918944 -0.009918230 -0.009918526 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 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 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 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