Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_cc_039_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1260.0857847554 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 5.442e-05 Time for diagonalization 0.086 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.153 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_cc_039_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1266.4078553991 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 4.852e-05 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.198 sec 7 1 6 1 6 6 1 1 1 8 7 1 6 1 6 6 1 1 1 8 1 1 7 1 6 1 6 6 1 1 1 8 8 1 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.376230604061 -819.380575506458 -819.380677799078 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8.3562 8.2428 0.7513 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0619 0.2453 -0.0123 0.1903 -0.2786 0.1617 0.1191 0.1378 0.1277 -0.2868 -0.2368 0.2241 0.0055 0.0591 -0.2616 0.1514 0.0988 0.1242 0.1352 -0.3275 0.2486 0.2325 -0.1759 0.1956 0.0222 0.1220 -0.2781 0.3215 0.1183 0.1150 0.1138 -0.3562 -0.2428 0.2487 3.6380 0.9640 3.6878 0.9987 3.9167 4.3100 1.0251 1.0046 1.0006 2.2174 3.0444 1.0423 3.8649 1.0409 3.8862 4.3233 1.0052 1.0159 1.0042 2.2007 0.9641 0.9915 3.0855 1.0137 3.8465 1.0202 3.9451 4.2034 1.0052 1.0048 0.9996 2.1119 2.2708 1.0092 3.6380 0.9640 3.6878 0.9987 3.9167 4.3100 1.0251 1.0046 1.0006 2.2174 3.0444 1.0423 3.8649 1.0409 3.8862 4.3233 1.0052 1.0159 1.0042 2.2007 0.9641 0.9915 3.0855 1.0137 3.8465 1.0202 3.9451 4.2034 1.0052 1.0048 0.9996 2.1119 2.2708 1.0092 0.0000 0.0000 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2952.81 2976.25 2982.71 2986.86 3035.22 3044.56 3056.61 3060.27 3061.81 3066.92 3068.10 3083.61 3217.18 3297.77 3368.53 3395.70 3463.05 3597.64 0.006113 0.001522 0.002991 0.004421 0.001242 0.000531 0.004278 0.001508 0.008132 0.000925 0.000360 0.001530 0.001409 0.000247 0.000120 0.001408 0.000142 0.000039 0.000078 0.000041 0.000426 0.000413 0.001603 0.000850 0.002299 0.000575 0.005283 0.002943 0.004243 0.001505 0.004256 0.003327 0.000773 0.001698 0.002474 0.001706 0.000118 0.001882 0.000571 0.000503 0.004165 0.001335 0.004752 0.000879 0.001058 0.002859 0.001694 0.004249 0.001699 0.000535 0.000307 0.009013 0.000068 0.004166 0.004466 0.003425 0.000543 0.004170 0.001564 0.000997 0.000438 0.001289 0.000481 0.001104 0.000734 0.000637 0.000549 0.000662 0.000452 0.000742 0.000294 0.005110 0.002008 0.000973 0.001004 0.014194 0.012038 0.012223 0.001753 0.000253 0.000090 0.000216 0.000061 0.000018 0.000023 0.000104 0.000139 0.000097 0.000023 0.000030 0.007447 0.000581 0.002950 0.001583 0.000936 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75.4219 75.7260 75.8954 76.3083 76.4401 76.6084 76.6726 76.9939 77.4415 77.8332 78.0415 78.2433 78.3521 78.5441 78.8425 78.9316 79.2176 79.4722 79.7140 79.8246 80.1011 80.1444 80.5193 80.7302 80.7827 81.1999 81.4153 81.7016 81.8463 81.9553 82.2104 82.3545 82.4586 82.7858 82.8947 83.0463 83.1057 83.3495 83.7461 83.9237 84.0835 84.1933 84.5209 84.7205 84.9505 85.2356 85.2880 85.4652 85.7032 85.9106 86.0575 86.3228 86.5179 86.9678 87.0161 87.1380 87.3202 87.6151 87.7780 88.1482 88.3680 88.4444 88.8913 88.9973 89.3496 89.6184 89.6274 89.9567 90.1928 90.3977 90.4784 90.7762 90.8823 91.0975 91.4143 91.9435 92.0009 92.2303 92.4276 92.5459 92.7803 93.0274 93.1763 93.5605 93.6780 93.7354 93.8877 93.9435 94.3090 94.5654 94.6642 95.0180 95.3689 95.6702 95.8711 96.0780 96.2546 96.5637 96.6555 96.8885 97.0206 97.2364 97.6873 98.0351 98.1118 98.2712 98.4012 98.9048 99.2277 99.5352 99.5521 99.6035 100.2409 100.4817 100.7042 100.8572 101.0558 101.1889 101.4121 101.9016 102.1134 102.3558 102.4987 102.7322 103.2697 103.7249 103.8251 104.2219 104.4769 104.7178 104.7886 105.0722 105.3211 105.6087 105.9578 106.0260 106.2412 106.5300 106.8162 107.4358 107.6993 107.7864 108.0776 108.2916 108.5424 108.6249 108.8563 109.0079 109.2285 109.5040 109.8453 110.1177 110.2388 110.2826 110.5034 110.7886 110.9653 111.0405 111.3134 111.6486 111.7176 111.7782 111.9863 112.2658 112.5122 112.7288 112.9209 113.2839 113.4605 113.5568 113.7747 114.0237 114.4594 114.9425 115.0416 115.1587 115.2558 115.2967 115.8441 116.4436 116.6182 116.7397 117.0699 117.1281 117.3588 117.6732 117.7739 118.1510 118.3093 118.6575 119.0601 119.5584 119.9307 120.6148 120.8588 121.0009 121.5367 121.6768 121.7713 122.3327 122.7629 122.9250 123.5906 123.7681 124.0961 124.5036 125.0709 126.0544 126.3787 126.5108 126.6482 126.9674 127.3518 127.7512 127.9046 128.2584 128.4139 128.5787 128.7895 129.6246 129.7883 130.2091 130.5511 130.6857 130.9950 131.3973 131.9649 132.2096 132.2659 132.6726 133.0866 133.1542 134.1123 134.2023 134.4644 134.8092 134.9774 135.1533 136.0392 136.6213 136.9389 137.1514 137.6854 138.2710 138.8125 139.1999 139.4808 139.5690 140.2663 140.6323 140.9118 140.9710 141.2970 141.6817 141.8906 142.1239 142.2920 142.7452 142.9096 143.0780 143.4601 143.5629 144.1714 144.4438 144.5256 145.0380 145.4621 145.6976 145.7961 146.0460 146.3234 146.6322 146.7313 146.9313 147.6217 147.7351 147.9274 148.0869 148.7808 149.5783 149.6448 149.9802 150.2304 150.8724 151.1264 151.5427 151.6802 151.9610 152.4278 152.6970 152.9604 153.0558 153.2248 153.6451 154.1198 154.4838 154.6719 154.8482 154.8952 155.2647 155.4734 155.7397 156.4104 156.8987 157.7568 157.9533 158.1492 158.5862 158.9023 159.3158 162.4952 162.7434 162.9399 163.4270 163.9457 164.1061 167.4064 168.5562 168.8214 170.1840 171.6182 172.8199 173.4135 173.9025 174.1665 174.8180 175.4248 175.4942 175.6548 175.9974 176.4805 177.8197 177.9943 178.3014 179.0227 180.2304 180.9015 181.4160 182.2380 183.3520 184.7325 185.5211 186.3429 186.7878 187.3678 187.7792 190.4306 193.3586 193.6943 193.7156 194.8956 195.6480 198.3468 203.2480 204.5874 624.5847 629.5671 630.1534 635.9269 638.6865 639.8201 643.5987 644.4540 644.6427 894.1714 897.5544 902.4382 1194.8513 1195.2850 1197.1370 1198.7371 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.050090 0.241329 -0.009919 0.190369 -0.277579 0.153565 0.117083 0.135493 0.129785 -0.272353 -0.236530 0.217720 0.000518 0.063765 -0.264345 0.151560 0.100921 0.121511 0.136521 -0.320544 0.246857 0.231872 -0.172639 0.191437 0.037328 0.115924 -0.284112 0.291542 0.118454 0.114314 0.115600 -0.333317 -0.239984 0.237947 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.616468 0.060405 -0.048282 0.049558 0.040794 -0.411904 0.023903 0.044021 0.026048 0.135544 0.315189 -0.018986 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0.9738 0.9103 0.9742 0.9794 0.9936 1.9696 1.2869 0.9508 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.065419089 -819.380846487806 8.66432 -4.71033 3.95398 3.81886 -4.03088 -0.21202 0.40230 -0.88020 -0.47790 3.98840 10.13771 298.15 1.00 232.26 -819.38084649 0.29416943 0.01526744 0.00141627 0.00141627 -819.06857707 0.01809998 0.29416943 0.31226941 -819.06857707 0.00094421 -819.06763286