Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 7s7p6d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 6s4p3d2f1g 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 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 1 1 1 1 1 1 1 2 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 Ag ECP Def2-ECP 56 Ag 1 440.0898999999999 AuxInfo=1/0/N:37,41,48,52,26,30,34,7,45,21,12,36,47,24,4,11,2,3,5,1,6,15,16,17,18,19;57/E:(1,2)(3,4)(5,6);/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;/rA:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHC3CHHHCHHHCHC3CHHHCHHHHAg/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s4;s2;s11;s12;s12;s11;s3;s5;s1;s6;s19;s6;s21;s21;s12;s24;s24;s26;s26;s26;s24;s30;s30;s30;s7;s34;s34;s36;s37;s37;s37;s36;s41;s41;s41;s21;s45;s45;s47;s48;s48;s48;s47;s52;s52;s52;s15;s34s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_Ag_cisKeto_67 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3028.2514729524 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 off 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 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 1.134e-05 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.196 sec Total time needed 0.512 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 8192 pal nprocs 8 440.0898999999999 AuxInfo=1/0/N:37,41,48,52,26,30,34,7,45,21,12,36,47,24,4,11,2,3,5,1,6,15,16,17,18,19;57/E:(1,2)(3,4)(5,6);/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;/rA:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHC3CHHHCHHHCHC3CHHHCHHHHAg/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s4;s2;s11;s12;s12;s11;s3;s5;s1;s6;s19;s6;s21;s21;s12;s24;s24;s26;s26;s26;s24;s30;s30;s30;s7;s34;s34;s36;s37;s37;s37;s36;s41;s41;s41;s21;s45;s45;s47;s48;s48;s48;s47;s52;s52;s52;s15;s34s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.37162136 3028.25147295 -4361.62309431 -7884.50846019 3522.88536588 -2576.40848229 1243.03686094 2.07267263 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 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108.0143 108.3004 108.4654 108.6655 108.7966 108.9047 108.9543 109.3474 109.4297 109.5980 109.6667 110.0039 110.0801 110.2422 110.4520 110.5217 110.7272 110.8889 110.9502 111.0034 111.0979 111.3220 111.3791 111.6710 111.8136 111.8781 112.0225 112.1631 112.2863 112.4820 112.6049 112.7287 112.8218 112.9331 113.0054 113.1799 113.4124 113.4835 113.6035 113.6741 113.9187 113.9820 114.1355 114.1943 114.3022 114.4254 114.5517 114.9029 114.9663 115.0918 115.1706 115.2279 115.5796 115.6394 115.7442 115.8528 116.0594 116.2665 116.3355 116.4011 116.5030 116.6242 116.7198 116.8249 117.0755 117.0899 117.2539 117.3981 117.4656 117.6984 117.7619 117.9462 118.0054 118.0698 118.2167 118.3508 118.4278 118.5965 118.6963 118.8552 118.8848 118.9916 119.1278 119.2722 119.4526 119.5779 119.7516 119.7853 119.9038 119.9698 120.1720 120.2218 120.3093 120.4193 120.5634 120.6280 120.8636 120.9966 121.1836 121.2704 121.3617 121.6111 121.8387 121.9772 122.3010 122.3562 122.5636 122.6889 123.0221 123.1459 123.3704 123.4455 123.6106 123.8190 123.9361 124.0838 124.1596 124.3635 124.6216 124.7111 124.9320 124.9539 125.1395 125.2526 125.4888 125.5979 125.7453 125.8582 126.1655 126.1808 126.4722 126.6499 126.8789 126.9865 127.1225 127.2357 127.3395 127.5610 127.8824 128.0649 128.1463 128.3626 128.4140 128.6557 128.8654 129.0595 129.3265 129.5378 129.8556 130.0280 130.2603 130.3158 130.6607 130.9166 131.0527 131.3755 131.5723 131.6939 131.7951 131.8511 132.0719 132.3112 132.4880 132.7454 132.8373 133.1990 133.2254 133.4443 133.5295 133.8492 134.1048 134.2440 134.4715 134.6533 134.7514 134.8240 135.0660 135.1970 135.3963 135.5730 135.8524 136.3488 136.3868 136.4480 136.8239 136.8959 137.1140 137.3336 137.4191 137.6876 137.8764 138.1368 138.5564 138.6912 138.7466 139.0897 139.3880 139.7773 140.0050 140.2098 140.6829 140.7453 140.9610 141.1867 141.5591 141.7775 142.0011 142.2386 142.9204 142.9996 143.2683 143.4676 143.9798 144.2997 144.6550 144.6938 144.8557 145.0485 145.1205 145.4880 145.5608 145.7983 146.0507 146.1822 146.3562 147.0189 147.2017 147.4303 147.4871 147.7338 147.8315 147.9543 148.1911 148.4134 148.4796 148.6362 148.7964 148.9401 149.0908 149.2447 149.2930 149.4680 149.6476 149.7238 149.8378 150.2445 150.2664 150.5293 150.6759 150.8350 150.9155 151.0779 151.2941 151.6061 151.6411 152.0903 152.1654 152.4646 152.4993 152.6578 152.7595 152.7951 152.8785 152.9289 153.0718 153.3129 153.5430 153.6920 153.9293 154.0185 154.1491 154.2705 154.3612 154.5147 154.8129 154.9674 155.1116 155.2836 155.4795 155.5936 155.7114 156.3460 156.4682 156.7144 156.8807 157.2736 157.4343 157.7071 157.9273 158.2015 158.2708 158.7778 158.8525 159.4928 159.5990 159.9521 160.0127 160.4591 160.6192 160.7130 160.8737 161.0416 161.2132 161.3505 161.4940 161.5657 161.7802 161.8552 161.9158 161.9851 162.1760 162.2313 162.2800 162.4371 162.5373 162.8568 163.1269 163.2221 163.4690 163.7359 163.9551 163.9951 164.2396 164.4212 164.5886 164.8111 164.8767 165.1712 165.5045 165.5866 165.7251 165.9958 166.1489 166.3653 166.6856 167.7679 168.9690 169.1284 169.2008 169.9815 172.0596 173.3049 174.1601 175.7976 177.9704 178.9222 180.3711 182.5940 183.3287 184.2523 185.3017 187.1066 188.2317 188.6406 188.8656 189.4050 189.7567 191.3501 191.5376 192.0330 192.9557 193.6044 194.3411 195.7584 196.4817 197.2045 197.4243 198.1381 198.8365 198.9779 200.2664 200.8209 203.4601 205.0646 205.5320 205.9611 206.4199 206.6853 207.6456 209.6429 212.2426 215.4137 216.6614 221.8589 648.1991 648.7256 649.7619 650.4080 658.5633 658.5919 660.1899 660.8676 661.5118 662.2456 665.2270 666.0416 666.4191 667.1616 668.9843 669.4782 670.3150 671.7656 674.4691 675.4074 675.7482 945.3851 1238.5016 1240.5788 1241.0583 1243.6172 1250.6817 3030.8704 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 55 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 0.112990 -0.247459 0.156765 0.309811 0.066039 0.689548 -0.236094 0.114140 0.131723 0.128440 0.354291 -0.141555 0.122119 0.111208 -0.348819 -0.473893 -0.396913 -0.505176 -0.473547 0.233559 -0.230720 0.134164 0.118234 0.085450 0.040424 -0.205686 0.050806 0.075601 0.067464 -0.235337 0.072637 0.078033 0.064544 -0.195084 0.161112 0.100969 -0.192067 0.114650 0.080570 0.075067 -0.189832 0.083410 0.090645 0.116706 -0.123680 0.177638 0.057629 -0.189800 0.112627 0.079944 0.076382 -0.187397 0.080199 0.066686 0.118474 0.292251 0.370112 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 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag -0.186209 -0.148875 -0.210466 -0.035332 -0.205450 -0.198289 0.017173 0.032236 0.043799 0.049260 -0.036212 0.020979 0.038175 0.033735 0.404853 0.096498 0.145771 0.116544 0.311314 -0.110093 0.016757 0.049647 0.035634 -0.080809 0.019038 0.025215 0.001908 0.013044 0.014868 0.031783 0.012771 0.012400 0.012450 -0.022499 0.035931 -0.060312 0.045477 0.033356 0.021663 0.022253 0.054123 0.026966 0.018911 0.033583 -0.002354 0.037698 -0.071375 0.045327 0.032111 0.023812 0.020655 0.046408 0.024834 0.012163 0.033520 -0.150013 0.393646 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 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 5.8870 6.2475 5.8432 5.6902 5.9340 5.3105 6.2361 0.8859 0.8683 0.8716 5.6457 6.1416 0.8779 0.8888 8.3488 8.4739 8.3969 8.5052 8.4735 0.7664 6.2307 0.8658 0.8818 5.9145 0.9596 6.2057 0.9492 0.9244 0.9325 6.2353 0.9274 0.9220 0.9355 6.1951 0.8389 5.8990 6.1921 0.8853 0.9194 0.9249 6.1898 0.9166 0.9094 0.8833 6.1237 0.8224 5.9424 6.1898 0.8874 0.9201 0.9236 6.1874 0.9198 0.9333 0.8815 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1.0333 3.9542 1.0108 1.0050 1.0120 3.9761 1.0075 1.0047 1.0060 3.7262 1.0117 3.5792 3.9567 1.0001 1.0047 1.0065 3.9525 1.0096 1.0176 0.9986 3.5812 1.0163 3.6748 3.9457 0.9999 1.0062 1.0053 3.9563 1.0105 1.0107 1.0012 1.0379 1.2716 3.9889 3.2594 4.0195 3.6101 3.9934 3.3490 4.0023 1.0173 1.0119 1.0232 3.8357 3.8573 1.0166 1.0243 2.1914 1.9709 2.0330 1.9689 1.9064 1.0156 4.0281 1.0209 1.0197 3.7697 1.0333 3.9542 1.0108 1.0050 1.0120 3.9761 1.0075 1.0047 1.0060 3.7262 1.0117 3.5792 3.9567 1.0001 1.0047 1.0065 3.9525 1.0096 1.0176 0.9986 3.5812 1.0163 3.6748 3.9457 0.9999 1.0062 1.0053 3.9563 1.0105 1.0107 1.0012 1.0379 1.2716 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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