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 20 21 22 23 24 25 26 27 28 29 30 31 N C C C C S N C C C C O H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 3 1 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 172.1634 AuxInfo=1/0/N:3,4,5,9,10,11,2,8,1,7,12,6/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:11.1,12.3/rA:32nNCCCCS3NCCCCO1HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s8;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-1.3493,-.1654,-.9929;-2.4117,.1361,-.0211;-2.9124,1.5795,-.1336;-3.5523,-.8292,-.3402;-1.9023,-.1302,1.3921;.1027,.7444,-.9064;.9607,-.4898,-.1484;2.3537,-.2513,.2547;3.3086,-.226,-.9412;2.7239,-1.4036,1.1875;2.4486,1.0647,1.025;.4927,.9183,-2.3263;-1.6793,-.0503,-1.9471;-3.7289,1.7649,.5658;-3.2829,1.7915,-1.1388;-2.121,2.297,.0893;-3.2185,-1.8638,-.2639;-4.3819,-.6827,.3523;-3.9374,-.671,-1.3502;-1.1107,.5621,1.6811;-1.5074,-1.1413,1.4823;-2.7169,-.0106,2.1075;.8346,-1.3705,-.6407;3.2589,-1.1612,-1.5026;3.0676,.5815,-1.6316;4.3397,-.0954,-.6089;2.0638,-1.4298,2.0546;3.7513,-1.2994,1.5387;2.6506,-2.3667,.6775;2.2841,1.9354,.3886;3.4459,1.1659,1.4537;1.7259,1.0971,1.8413; 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 810 RIJ-ON(X) (HFX calculated with O(N)) on functions 810 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H20N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 223 ENuc 943.7720893952 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 4.856e-03 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.020 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 810 RIJ-ON(X) (HFX calculated with O(N)) on functions 810 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H20N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 223 ENuc 943.7936422707 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 4.858e-03 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 sec 7 6 6 6 6 16 7 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 172.1634 AuxInfo=1/0/N:3,4,5,9,10,11,2,8,1,7,12,6/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:11.1,12.3/rA:32nNCCCCS3NCCCCO1HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s8;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-1.3493,-.1654,-.9929;-2.4117,.1361,-.0211;-2.9124,1.5795,-.1336;-3.5523,-.8292,-.3402;-1.9023,-.1302,1.3921;.1027,.7444,-.9064;.9607,-.4898,-.1484;2.3537,-.2513,.2547;3.3086,-.226,-.9412;2.7239,-1.4036,1.1875;2.4486,1.0647,1.025;.4927,.9183,-2.3263;-1.6793,-.0503,-1.9471;-3.7289,1.7649,.5658;-3.2829,1.7915,-1.1388;-2.121,2.297,.0893;-3.2185,-1.8638,-.2639;-4.3819,-.6827,.3523;-3.9374,-.671,-1.3502;-1.1107,.5621,1.6811;-1.5074,-1.1413,1.4823;-2.7169,-.0106,2.1075;.8346,-1.3706,-.6407;3.2589,-1.1612,-1.5026;3.0676,.5815,-1.6316;4.3397,-.0954,-.6089;2.0638,-1.4298,2.0546;3.7513,-1.2994,1.5387;2.6506,-2.3667,.6775;2.2841,1.9354,.3886;3.4459,1.1659,1.4537;1.7259,1.0971,1.8413; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 172.1634 AuxInfo=1/0/N:3,4,5,9,10,11,2,8,1,7,12,6/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:11.1,12.3/rA:32nNCCCCS3NCCCCO1HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s8;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-1.3509,-.1658,-.9977;-2.4095,.1359,-.0218;-2.9091,1.5799,-.131;-3.5523,-.828,-.3374;-1.8949,-.1321,1.3892;.1023,.7419,-.9144;.9594,-.4909,-.153;2.3511,-.251,.2545;3.3099,-.225,-.9381;2.7195,-1.4027,1.1887;2.4422,1.0652,1.0251;.4919,.9118,-2.3351;-1.684,-.0489,-1.9506;-3.7223,1.7661,.572;-3.2835,1.7933,-1.1344;-2.1156,2.2961,.0891;-3.2192,-1.8629,-.2631;-4.3793,-.6812,.3581;-3.9409,-.6688,-1.3458;-1.1018,.5595,1.6758;-1.5002,-1.1435,1.4771;-2.7066,-.0125,2.1078;.8352,-1.372,-.6452;3.2628,-1.1603,-1.4996;3.0708,.5823,-1.6293;4.3399,-.0937,-.6023;2.0563,-1.43,2.0533;3.7455,-1.2971,1.5436;2.6496,-2.3659,.6784;2.278,1.9357,.3884;3.4383,1.1678,1.4562;1.7174,1.0964,1.8396; -898.253473034116 -898.253474104573 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 N C C C C S N C C C C O H H H H H H H H H H H H H H H H H H H H -0.441852 -0.054890 -0.365468 -0.346095 -0.352643 0.920064 -0.434647 -0.051789 -0.361725 -0.345917 -0.358042 -0.635800 0.242656 0.129944 0.126809 0.130135 0.135618 0.129937 0.124861 0.127930 0.136846 0.127358 0.239755 0.126018 0.142016 0.124989 0.133737 0.128660 0.124799 0.131661 0.132992 0.132085 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 N C C C C S N C C C C O H H H H H H H H H H H H H H H H H H H H 7.7090 5.9580 6.6206 6.6143 6.6144 15.0031 7.7096 5.9458 6.6110 6.6097 6.6392 8.6796 0.6418 0.7849 0.7845 0.7720 0.7646 0.7839 0.7879 0.7758 0.7647 0.7884 0.6456 0.7897 0.7491 0.7962 0.7684 0.7858 0.7882 0.7667 0.7767 0.7706 7.0000 6.0000 6.0000 6.0000 6.0000 16.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7090 0.0420 -0.6206 -0.6143 -0.6144 0.9969 -0.7096 0.0542 -0.6110 -0.6097 -0.6392 -0.6796 0.3582 0.2151 0.2155 0.2280 0.2354 0.2161 0.2121 0.2242 0.2353 0.2116 0.3544 0.2103 0.2509 0.2038 0.2316 0.2142 0.2118 0.2333 0.2233 0.2294 2.7469 3.8428 3.6723 3.6880 3.6835 3.5951 2.7682 3.8235 3.6657 3.6900 3.6802 1.8339 0.8494 0.9161 0.9186 0.9171 0.9120 0.9170 0.9190 0.9193 0.9144 0.9155 0.8514 0.9213 0.9156 0.9172 0.9129 0.9174 0.9196 0.9121 0.9146 0.9138 2.7469 3.8428 3.6723 3.6880 3.6835 3.5951 2.7682 3.8235 3.6657 3.6900 3.6802 1.8339 0.8494 0.9161 0.9186 0.9171 0.9120 0.9170 0.9190 0.9193 0.9144 0.9155 0.8514 0.9213 0.9156 0.9172 0.9129 0.9174 0.9196 0.9121 0.9146 0.9138 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9238 0.9297 0.8109 0.9759 0.9841 0.9831 0.9201 0.9270 0.9195 0.9217 0.9234 0.9267 0.9194 0.9200 0.9210 0.9596 1.6322 0.9133 0.8086 0.9784 0.9867 0.9802 0.9289 0.9087 0.9190 0.9231 0.9234 0.9276 0.9173 0.9217 0.9202 0 1 0 5 0 12 1 2 1 3 1 4 2 13 2 14 2 15 3 16 3 17 3 18 4 19 4 20 4 21 5 6 5 11 6 7 6 22 7 8 7 9 7 10 8 23 8 24 8 25 9 26 9 27 9 28 10 29 10 30 10 31 -0.0000000 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 N C C C C S N C C C C O H H H H H H H H H H H H H H H H H H H H -0.708986 0.041960 -0.620578 -0.614343 -0.614447 0.996920 -0.709576 0.054217 -0.610963 -0.609675 -0.639244 -0.679630 0.358207 0.215131 0.215491 0.227991 0.235378 0.216090 0.212079 0.224191 0.235279 0.211629 0.354396 0.210265 0.250871 0.203792 0.231552 0.214179 0.211819 0.233302 0.223312 0.229392 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2441.5227 -529.1239 -398.4662 -398.4361 -285.5053 -285.4795 -283.8538 -283.8000 -283.7950 -283.7757 -283.7029 -283.5379 -226.9877 -169.6064 -169.5837 -169.3999 -30.9993 -27.7970 -27.3518 -24.1987 -23.4642 -21.2738 -21.1615 -21.0980 -20.9728 -19.6033 -17.3644 -17.1896 -15.5207 -14.9359 -14.7165 -14.1406 -13.9002 -13.7182 -13.1855 -13.1359 -12.5592 -12.3705 -12.0780 -11.9778 -11.9082 -11.7248 -11.4867 -11.4602 -11.3825 -10.7986 -10.6762 -10.5919 -10.5341 -9.3368 -8.9761 -7.9272 -7.2693 1.7703 2.7916 3.3228 3.7797 3.8882 4.5157 4.6277 4.8569 4.8814 5.0668 5.2136 5.5433 5.6309 5.8182 6.0245 6.1231 6.2443 6.3045 6.4297 6.6053 6.7733 6.8533 6.9462 7.0119 7.1484 7.3315 7.4081 7.5075 7.8810 8.1046 8.5395 11.6008 13.3929 13.6807 13.9309 13.9578 14.1804 14.3872 14.6177 14.7164 15.0442 15.2890 16.0591 16.6830 16.7554 16.9940 17.1113 17.4091 17.5337 17.9330 19.0298 19.1622 19.5585 20.0093 20.6397 20.7828 21.5666 21.6836 22.2083 22.8116 23.8854 24.4824 24.6054 25.2218 26.2707 26.6293 27.0808 27.4419 27.5908 27.6385 27.7666 27.9328 27.9622 28.1074 28.1178 28.4166 28.4558 28.6727 28.8710 29.1776 29.3731 29.5631 29.9172 30.0586 30.1095 30.4674 31.0113 31.3967 32.0325 32.6425 32.9937 33.4810 34.6727 35.8859 37.0187 38.5376 39.4508 39.8308 40.0022 40.2001 40.7270 41.0826 41.4702 44.1095 44.9646 46.0152 46.3877 48.7064 48.7798 48.8786 49.1609 49.4596 49.9639 51.6465 51.8597 51.9709 52.0832 52.1711 52.6524 52.8216 53.1139 55.3918 57.2485 57.4736 57.7126 57.8964 57.9926 58.9537 59.4292 59.7897 60.1479 60.2932 60.9257 62.2899 62.6950 62.8997 63.0274 63.2854 63.4183 63.4886 63.5362 63.6902 64.0689 64.2205 64.8004 65.7042 66.3786 67.3538 72.6940 72.9290 74.2427 74.6070 74.9864 75.0302 75.1658 75.3636 76.8579 77.7493 79.0184 369.5648 369.7028 377.5603 377.7120 377.9067 378.0303 384.0478 384.2206 523.5155 524.3815 698.4010 172.1634 AuxInfo=1/0/N:3,4,5,9,10,11,2,8,1,7,12,6/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:11.1,12.3/rA:32nNCCCCS3NCCCCO1HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s8;s8;s8;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-1.3504,-.1656,-.9957;-2.4107,.1364,-.0215;-2.9113,1.5797,-.1334;-3.5521,-.8289,-.3377;-1.8981,-.1293,1.3907;.1024,.7425,-.9111;.9602,-.4909,-.1514;2.3524,-.2515,.2546;3.3097,-.2246,-.9392;2.722,-1.4042,1.1871;2.4446,1.0638,1.0263;.4917,.9143,-2.3317;-1.6823,-.0497,-1.9492;-3.7254,1.7665,.5683;-3.2847,1.7914,-1.1375;-2.1185,2.2968,.0866;-3.2183,-1.8635,-.2612;-4.3805,-.6817,.3561;-3.9391,-.6716,-1.347;-1.1066,.5638,1.678;-1.5023,-1.14,1.4807;-2.7115,-.0098,2.1076;.8352,-1.3716,-.6443;3.2616,-1.1593,-1.5016;3.07,.5835,-1.6293;4.3401,-.0939,-.6046;2.0595,-1.4327,2.0524;3.7483,-1.2987,1.5413;2.652,-2.3668,.6758;2.279,1.935,.391;3.4417,1.1663,1.4555;1.7215,1.0941,1.8423; -898.28522765 943.77208940 -1842.05731705 -3103.49078509 1261.43346804 -1791.95678658 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