Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H 1 2 1 3 2 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 120.1411 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSi3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-2.6043,-.5029,-1.1229;-1.3987,-.123,-.4124;-1.5972,.067,1.0042;-.0216,.3068,-1.3034;1.3948,.2105,-.3774;2.5951,.8713,-.8513;1.6202,-.6368,.769;-.052,.7302,-2.7655;-2.4189,-.5561,-2.1938;-2.966,-1.4803,-.789;-3.4059,.2241,-.9614;-.7163,.4955,1.4776;-2.4284,.756,1.1865;-1.8327,-.8723,1.5152;3.3811,.1436,-1.0754;2.3922,1.4305,-1.7622;2.9864,1.565,-.1009;.7474,-1.2448,.9975;2.45,-1.3256,.579;1.8749,-.0587,1.6634; 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 526 RIJ-ON(X) (HFX calculated with O(N)) on functions 526 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 147 ENuc 489.3118631207 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 1.010e-02 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 526 RIJ-ON(X) (HFX calculated with O(N)) on functions 526 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H12N2OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 147 ENuc 489.2858291967 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 1.010e-02 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 6 7 6 14 7 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 120.1411 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSi3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-2.6043,-.5029,-1.1229;-1.3987,-.123,-.4124;-1.5972,.067,1.0042;-.0216,.3068,-1.3034;1.3948,.2105,-.3774;2.5951,.8713,-.8513;1.6202,-.6368,.769;-.052,.7302,-2.7655;-2.4189,-.5561,-2.1938;-2.966,-1.4803,-.789;-3.4059,.2241,-.9614;-.7163,.4955,1.4776;-2.4284,.756,1.1865;-1.8327,-.8723,1.5152;3.3811,.1436,-1.0754;2.3922,1.4305,-1.7622;2.9864,1.565,-.1009;.7474,-1.2448,.9975;2.45,-1.3256,.579;1.8749,-.0587,1.6634; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -632.815149109731 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H -0.247627 -0.275023 -0.251788 0.531924 -0.273010 -0.247855 -0.251921 -0.468452 0.148357 0.113945 0.115794 0.130928 0.119038 0.113267 0.115664 0.149296 0.113845 0.131293 0.119185 0.113140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H 6.4885 7.5540 6.5013 12.9696 7.5523 6.4891 6.5015 8.6424 0.7417 0.7903 0.7887 0.7651 0.7762 0.7896 0.7894 0.7395 0.7904 0.7640 0.7765 0.7898 6.0000 7.0000 6.0000 14.0000 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 1.0000 1.0000 -0.4885 -0.5540 -0.5013 1.0304 -0.5523 -0.4891 -0.5015 -0.6424 0.2583 0.2097 0.2113 0.2349 0.2238 0.2104 0.2106 0.2605 0.2096 0.2360 0.2235 0.2102 3.6790 3.0470 3.7097 4.2314 3.0501 3.6764 3.7086 2.0916 0.9118 0.9064 0.9098 0.9081 0.9055 0.9062 0.9102 0.9116 0.9065 0.9077 0.9059 0.9062 3.6790 3.0470 3.7097 4.2314 3.0501 3.6764 3.7086 2.0916 0.9118 0.9064 0.9098 0.9081 0.9055 0.9062 0.9102 0.9116 0.9065 0.9077 0.9059 0.9062 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9587 0.9098 0.9126 0.9135 0.9668 1.0837 0.9198 0.9085 0.9097 1.0883 1.9783 0.9578 0.9662 0.9139 0.9085 0.9127 0.9192 0.9087 0.9098 0 1 0 8 0 9 0 10 1 2 1 3 2 11 2 12 2 13 3 4 3 7 4 5 4 6 5 14 5 15 5 16 6 17 6 18 6 19 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H -0.488465 -0.553974 -0.501345 1.030421 -0.552330 -0.489098 -0.501478 -0.642389 0.258257 0.209694 0.211253 0.234934 0.223783 0.210385 0.210622 0.260458 0.209580 0.236026 0.223472 0.210193 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 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 -1816.8180 -528.1455 -398.5970 -398.5799 -285.0252 -285.0206 -284.7372 -284.7275 -150.6143 -104.2483 -104.1021 -104.0540 -27.9687 -27.4352 -26.5650 -22.0138 -21.8057 -19.9449 -19.2053 -16.1045 -15.0321 -14.4610 -14.4356 -14.2572 -13.9214 -12.5626 -12.4697 -12.3877 -11.8898 -11.6891 -11.2617 -10.1696 -9.4582 -8.4620 -7.7772 -7.7545 1.2225 1.6016 3.4644 3.8983 4.2237 4.4359 5.0595 5.2472 5.3256 5.7830 5.8841 5.9395 6.1314 6.2669 6.3437 6.6899 7.0035 7.4192 7.8933 8.1685 9.5908 11.7333 12.3002 13.0033 13.0663 14.1807 14.7161 14.8888 15.7916 16.2572 16.4140 16.6162 16.6678 17.9108 18.3580 18.4455 18.6202 19.8507 21.6625 23.0159 24.1353 25.1159 25.6566 26.1314 26.8480 27.1465 27.4561 27.8671 28.0379 28.3424 28.4080 28.7982 28.8563 29.2620 29.6344 29.7694 30.9692 31.3391 31.5657 31.7823 32.5271 32.9512 35.7829 36.3597 39.4342 40.1451 40.9286 41.0955 42.4964 43.3910 44.7047 45.4246 52.3607 52.5611 53.1885 53.8585 54.5293 54.7312 54.8483 56.6252 56.6907 57.1221 57.7306 58.1245 58.1920 59.2751 59.7331 60.3184 61.1519 61.3983 62.5305 62.7507 63.1798 64.1800 64.7473 68.8445 69.0171 70.9080 71.1956 72.2297 75.0094 75.3971 75.6438 79.6823 372.6054 372.8128 375.9246 376.0926 522.7560 524.0518 696.6671 120.1411 AuxInfo=1/0/N:1,3,6,7,2,5,8,4/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:20nCNCSi3NCCO1HHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s5;s4;s1;s1;s1;s3;s3;s3;s6;s6;s6;s7;s7;s7;/rC:-2.6043,-.5025,-1.1229;-1.3991,-.1216,-.4121;-1.5979,.0674,1.0046;-.0217,.3078,-1.303;1.3952,.2097,-.3778;2.5955,.8708,-.8518;1.6206,-.6371,.7689;-.0519,.7295,-2.7655;-2.4187,-.5553,-2.1938;-2.9652,-1.4803,-.7892;-3.4065,.2237,-.9612;-.718,.4977,1.4782;-2.4306,.7545,1.1869;-1.8315,-.8726,1.5152;3.3815,.1432,-1.0761;2.3924,1.4303,-1.7624;2.9868,1.5641,-.1011;.7485,-1.2464,.9963;2.4517,-1.3245,.5798;1.8734,-.0585,1.6636; -632.83773519 489.31186312 -1122.14959831 -1839.85428500 717.70468669 -1262.38971584 629.55198065 2.00521919 36.000033874985 36.000033874985 72.000067749970 -37.387805568860 -3.223867209600 -40.611672778460 -0.010472826 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 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 -1816.8175 -528.1442 -398.5964 -398.5797 -285.0258 -285.0207 -284.7372 -284.7279 -150.6139 -104.2478 -104.1016 -104.0536 -27.9671 -27.4338 -26.5646 -22.0127 -21.8057 -19.9446 -19.2055 -16.1029 -15.0319 -14.4607 -14.4343 -14.2564 -13.9216 -12.5619 -12.4698 -12.3881 -11.8895 -11.6902 -11.2625 -10.1689 -9.4575 -8.4614 -7.7762 -7.7546 1.2225 1.6021 3.4626 3.8987 4.2237 4.4356 5.0563 5.2494 5.3263 5.7832 5.8824 5.9383 6.1319 6.2680 6.3445 6.6883 7.0030 7.4182 7.8943 8.1693 9.5893 11.7330 12.3014 12.9978 13.0686 14.1789 14.7146 14.8895 15.7922 16.2514 16.4143 16.6122 16.6671 17.9112 18.3555 18.4389 18.6161 19.8585 21.6639 23.0107 24.1387 25.1160 25.6534 26.1325 26.8487 27.1460 27.4546 27.8680 28.0404 28.3425 28.4074 28.7947 28.8568 29.2600 29.6365 29.7654 30.9702 31.3368 31.5613 31.7841 32.5276 32.9493 35.7806 36.3596 39.4333 40.1403 40.9302 41.0968 42.5042 43.3918 44.7005 45.4251 52.3576 52.5634 53.1892 53.8596 54.5294 54.7326 54.8464 56.6217 56.6917 57.1247 57.7283 58.1247 58.1897 59.2732 59.7473 60.3316 61.1455 61.3945 62.5304 62.7422 63.1682 64.1801 64.7523 68.8370 69.0105 70.9098 71.1954 72.2269 75.0072 75.3984 75.6437 79.6793 372.6057 372.8073 375.9197 376.0915 522.7553 524.0488 696.6681 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H -0.488483 -0.554061 -0.501113 1.030427 -0.552400 -0.489073 -0.501220 -0.642430 0.258318 0.209686 0.211252 0.234806 0.223763 0.210357 0.210682 0.260424 0.209536 0.235924 0.223476 0.210128 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H -0.247609 -0.275062 -0.251733 0.531874 -0.273058 -0.247823 -0.251852 -0.468455 0.148391 0.113942 0.115790 0.130893 0.119053 0.113249 0.115689 0.149285 0.113819 0.131276 0.119229 0.113100 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C Si N C C O H H H H H H H H H H H H 6.4885 7.5541 6.5011 12.9696 7.5524 6.4891 6.5012 8.6424 0.7417 0.7903 0.7887 0.7652 0.7762 0.7896 0.7893 0.7396 0.7905 0.7641 0.7765 0.7899 6.0000 7.0000 6.0000 14.0000 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 1.0000 1.0000 -0.4885 -0.5541 -0.5011 1.0304 -0.5524 -0.4891 -0.5012 -0.6424 0.2583 0.2097 0.2113 0.2348 0.2238 0.2104 0.2107 0.2604 0.2095 0.2359 0.2235 0.2101 3.6789 3.0470 3.7097 4.2315 3.0501 3.6764 3.7086 2.0916 0.9118 0.9064 0.9098 0.9082 0.9055 0.9062 0.9102 0.9117 0.9065 0.9078 0.9059 0.9062 3.6789 3.0470 3.7097 4.2315 3.0501 3.6764 3.7086 2.0916 0.9118 0.9064 0.9098 0.9082 0.9055 0.9062 0.9102 0.9117 0.9065 0.9078 0.9059 0.9062 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9587 0.9098 0.9126 0.9135 0.9667 1.0837 0.9198 0.9086 0.9097 1.0884 1.9782 0.9577 0.9661 0.9139 0.9085 0.9127 0.9193 0.9088 0.9098 0 1 0 8 0 9 0 10 1 2 1 3 2 11 2 12 2 13 3 4 3 7 4 5 4 6 5 14 5 15 5 16 6 17 6 18 6 19 -0.010472029 -632.815150533589 0.16767 -0.12952 0.03814 -2.41812 1.88887 -0.52925 8.49395 -6.64404 1.84990 1.92450 4.89169