Orca 5.0.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H C H H H O H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 3 3 3 4 3 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/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 573 RIJ-COSX (HFX calculated with COS-X)) on IntName Aniline_MeOH_1a_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 68 Dim 447 ENuc 428.8486323519 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 8.442e-06 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.152 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 573 RIJ-COSX (HFX calculated with COS-X)) on IntName Aniline_MeOH_1a_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 68 Dim 447 ENuc 429.4961112677 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 8.606e-06 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.058 sec 1 1 wB97X-D3 Opt Freq def2-TZVPP def2/J RIJCOSX TightSCF PAL8 TightOpt defgrid3 maxcore 4096 geom MaxIter 200 # MaxStep 0.1 Calc_Hess true chelpg grid 0.1 rmax 3.0 114.081 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AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 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AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 114.081 AuxInfo=1/0/N:7,5,6,3,4,2,1;16,20/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4;/rA:21N4C3C3C3C3C3C3HHHHHHHHCHHHOH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s7;s1;s1;s1;;s16;s16;s16;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;; -403.755374067116 -403.755688311414 -403.755738551949 -403.755773956191 -403.755796563846 -403.755816642771 -403.755819502056 -403.755839607645 -403.755864357845 -403.755891841127 -403.755916295711 -403.755930336920 -403.755935392256 -403.755936234793 -403.755937755908 -403.755938199585 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H 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140.3817 140.7017 141.0721 141.8697 142.7922 143.1970 143.5564 143.6114 144.3461 145.6742 146.3222 147.2546 148.3807 148.6432 150.1454 151.0775 151.7905 152.6605 153.1914 154.3647 155.7881 157.1480 157.6192 158.6518 159.7067 160.2874 161.6438 163.4616 164.9259 165.7949 166.9386 168.0037 174.7164 175.6685 175.7931 177.4203 180.0231 182.9225 183.2537 185.1129 190.0968 193.5775 200.8528 202.8840 613.5325 626.6066 630.8039 631.2800 632.7827 638.4277 653.8171 895.5701 1195.9286 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H C H H H O H 0.040529 0.148789 -0.174750 -0.221746 -0.073832 -0.067078 -0.124427 0.131922 0.142174 0.156142 0.156011 0.156776 0.186225 0.198970 0.219534 -0.083705 0.085236 0.131604 0.132350 -0.364058 0.223333 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H C H H H O H 0.605511 -0.113602 -0.002317 -0.004389 0.025414 0.023774 0.027608 0.029047 0.029253 0.036687 0.036106 0.036816 0.050555 0.052055 -0.041744 -0.024169 0.009095 0.008497 0.010333 0.324414 -0.118944 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H C H H H O H 6.9595 5.8512 6.1747 6.2217 6.0738 6.0671 6.1244 0.8681 0.8578 0.8439 0.8440 0.8432 0.8138 0.8010 0.7805 6.0837 0.9148 0.8684 0.8676 8.3641 0.7767 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.0405 0.1488 -0.1747 -0.2217 -0.0738 -0.0671 -0.1244 0.1319 0.1422 0.1561 0.1560 0.1568 0.1862 0.1990 0.2195 -0.0837 0.0852 0.1316 0.1324 -0.3641 0.2233 3.6516 3.6209 4.0736 4.0737 4.0101 3.9796 4.0070 1.0105 1.0202 0.9953 0.9950 0.9941 1.0045 0.9828 1.0893 3.8390 0.9933 0.9864 0.9874 2.0650 1.0076 3.6516 3.6209 4.0736 4.0737 4.0101 3.9796 4.0070 1.0105 1.0202 0.9953 0.9950 0.9941 1.0045 0.9828 1.0893 3.8390 0.9933 0.9864 0.9874 2.0650 1.0076 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8739 0.9574 0.9496 0.8466 1.3947 1.3842 1.4871 0.9446 1.4831 0.9517 1.4405 0.9604 1.4297 0.9598 0.9624 0.2134 0.9829 0.9811 0.9778 0.8770 0.9823 0 1 0 12 0 13 0 14 1 2 1 3 2 4 2 7 3 5 3 8 4 6 4 9 5 6 5 10 6 11 14 19 15 16 15 17 15 18 15 19 19 20 -0.005900226 -403.755938098933 -8.99200 7.35398 -1.63802 -0.82350 -0.17211 -0.99561 0.31112 -0.01581 0.29532 1.93947 4.92974 298.15 1.00 126.18 -403.75593810 0.18641007 0.00781296 0.00141627 0.00141627 -403.55888253 0.01064550 0.18641007 0.19705557 -403.55888253 0.00094421 -403.55793832