Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 374.2384999999997 AuxInfo=1/0/N:25,29,28,27,26,10,18,9,23,16,17,22,12,14,11,8,21,24,20,13,19,15,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55OOOOO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s5s17;s6s7;s18;s4s21s23;s22;s1;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1707 RIJ-COSX (HFX calculated with COS-X)) on IntName COLCHICINE_2 HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 1263 ENuc 2971.8973559678 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 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 125 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 4.164e-06 Time for diagonalization 1.126 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 1.503 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1707 RIJ-COSX (HFX calculated with COS-X)) on IntName COLCHICINE_2 HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 1263 ENuc 2992.2370241396 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 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 125 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 3.858e-06 Time for diagonalization 0.579 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.907 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 374.2384999999997 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116.8213 116.8581 117.0896 117.2558 117.4418 117.6217 117.8624 118.1104 118.2593 118.3946 118.4955 118.6987 118.9146 119.0427 119.3299 119.4260 119.5644 119.8007 119.9578 120.2576 120.5140 120.6583 121.0044 121.1753 121.2811 121.4931 121.6804 122.1325 122.3574 122.5408 122.7428 122.9803 123.2782 123.3009 123.4455 123.6063 123.9180 124.1724 124.1877 124.3210 124.4375 124.7644 124.8555 124.9953 125.1343 125.4306 125.5306 125.7114 125.7784 125.9508 126.1937 126.3518 126.4251 126.6098 126.8590 127.2068 127.3986 127.4375 127.5375 127.8629 128.3698 128.4779 128.5633 128.7973 129.1998 129.6016 129.6415 129.9248 129.9411 130.5182 130.8053 130.9090 131.0277 131.3198 131.5799 131.8145 132.0208 132.3859 132.5142 132.7772 133.1120 133.6069 133.7694 133.8387 134.1839 134.6831 134.7857 135.0795 135.1887 135.2872 135.5188 135.7934 135.9138 135.9469 136.1107 136.3325 136.4241 136.5934 136.8159 137.0143 137.1599 137.2153 137.4829 137.7722 137.9154 138.1729 138.3542 138.5931 138.6982 138.8847 139.0865 139.2749 139.4375 139.8255 139.9987 140.1993 140.3429 140.3983 140.6892 140.8102 141.4639 141.5161 141.7876 141.9213 142.1716 142.1958 142.2667 142.4464 142.7914 142.8844 142.9760 143.3216 143.4565 143.5320 143.7866 143.9481 144.1889 144.5054 144.8822 144.9649 145.1379 145.3190 145.4530 145.6151 145.9120 146.2192 146.2652 146.3870 146.6400 146.9244 147.1836 147.3524 147.5267 147.8060 148.1578 148.2963 148.4409 148.6565 148.8664 149.0006 149.5859 149.6903 149.8096 149.9602 150.2377 150.5113 150.7546 151.0356 151.1264 151.4546 151.5943 151.6821 151.8731 152.1346 152.4126 152.5968 152.6408 152.8774 152.9644 153.0183 153.5409 153.7142 153.8824 153.9979 154.2227 154.4131 154.7740 155.2024 155.5654 156.2416 156.3673 157.3285 157.5916 157.9290 158.3220 159.2837 159.7070 160.3313 160.9859 161.3559 161.4461 162.3138 162.5815 163.6592 164.2492 164.4529 164.6318 165.1605 165.3238 166.2855 166.5665 167.1974 167.6457 168.3738 168.9702 169.0746 170.7347 171.6555 172.7927 173.4301 173.6529 173.9201 175.1394 176.3037 176.9773 177.5486 178.2983 178.4072 179.7066 180.0484 182.0887 182.2712 183.3453 183.4069 183.4797 185.5401 185.7375 186.2970 187.0825 187.2510 187.5928 187.7168 188.0158 188.3818 188.7399 190.4017 191.0553 192.0687 192.8093 193.6758 194.6966 195.2406 198.6108 199.3564 199.7841 201.0652 201.7113 202.2008 203.5508 203.7362 204.9382 205.0402 617.5000 621.6763 625.6984 627.2778 628.6232 629.9176 631.7143 631.8813 633.8757 634.0666 634.6512 634.9495 639.9613 640.3594 641.6038 642.0147 642.3434 642.5814 643.0761 643.3736 645.6482 653.5228 901.2684 1196.6709 1197.1354 1206.5866 1207.5341 1209.2393 1212.0863 1.0000000 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301210 -0.360806 -0.286418 -0.250594 -0.354474 -0.188464 -0.158778 0.362895 -0.243083 -0.114671 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