Orca 5.0.3 RELEASE 1 2 3 7s7p6d2f1g 11s6p2d1f 5s2p1d 6s4p3d2f1g 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Ag C H H C H H C C C H H H H C H H H 1 2 3 3 2 3 3 2 2 2 3 3 3 3 2 3 3 3 1 Ag ECP Def2-ECP 0 Ag 1 179.93239999999997 AuxInfo=1/0/N:2,10,15,5,8,9;1/E:(2,3);/CRV:1.3,5.3,6.3;/rA:18AgCHHCHHC3C3CHHHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;s9;s10;s10;s10;s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Ag_isoprene HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 396 ENuc 357.2784688371 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 6.127e-05 Time for diagonalization 0.048 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.064 sec 47 6 1 1 6 1 1 6 6 6 1 1 1 1 6 1 1 1 179.93239999999997 AuxInfo=1/0/N:2,10,15,5,8,9;1/E:(2,3);/CRV:1.3,5.3,6.3;/rA:18AgCHHCHHC3C3CHHHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;s9;s10;s10;s10;s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3400 pal nprocs 8 179.93239999999997 AuxInfo=1/0/N:2,10,15,5,8,9;1/E:(2,3);/CRV:1.3,5.3,6.3;/rA:18AgCHHCHHC3C3CHHHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;s9;s10;s10;s10;s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; -379.75531109 357.27846884 -737.03377993 -1286.67802296 549.64424303 -669.77000835 290.01469726 2.30943471 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -305.1315 -304.9268 -304.8718 -304.7164 -304.6957 -304.2584 -117.8579 -75.7828 -75.7057 -75.6993 -29.5710 -27.2450 -25.2636 -24.3185 -21.4973 -18.6721 -16.9617 -16.1884 -15.7489 -14.9383 -14.6279 -14.2712 -14.1602 -13.9181 -13.7740 -13.7572 -13.6580 -13.5009 -13.0223 -12.4176 -11.9929 -8.7087 -7.7041 0.5326 2.0178 2.1359 3.2849 4.2876 4.8031 5.0788 5.5244 5.8351 5.9251 6.1662 6.3787 6.9505 7.1656 7.3114 7.4616 7.5800 7.8093 8.1476 8.4064 8.7278 9.1209 9.4199 9.7602 9.8969 10.5422 11.2838 11.5355 11.9154 12.2889 12.3336 12.8534 13.0744 13.5682 14.0493 14.5120 14.8624 15.2484 15.6144 15.6553 15.8054 16.5692 16.7296 16.8812 17.0250 17.3754 17.6329 17.6625 17.8190 18.0589 18.3237 18.6752 18.8678 18.9743 19.8325 20.0045 20.3851 20.5842 20.9667 21.3897 22.0810 22.5941 22.8120 23.1505 24.2518 24.6030 24.8822 25.3848 26.4409 26.7325 27.3684 28.3426 28.9100 29.2604 29.6773 30.0213 31.0739 31.3368 31.5432 31.7274 32.2992 32.4544 32.6128 32.8826 33.8110 34.0769 34.3566 34.7323 35.3102 35.5039 35.7137 36.4511 36.5913 37.0741 37.4820 38.0536 38.4718 39.0963 39.2772 40.0502 40.3777 41.1225 41.2219 41.6791 41.9792 43.0845 43.1950 43.7318 43.8535 44.5576 44.7919 45.3417 45.7370 46.1974 46.3997 46.4948 47.2301 47.3647 47.5919 47.7707 48.0420 48.2369 48.9273 49.5104 49.7867 50.2637 50.3218 50.8386 50.9590 51.8942 52.1263 52.1765 52.7993 53.3216 53.7419 53.8743 54.5557 54.8422 54.9237 55.4571 55.6684 56.6578 58.4663 59.0413 60.1133 61.7143 62.5969 63.0791 63.8282 64.0923 64.8589 66.0641 66.7365 67.1616 67.2948 67.8555 68.2021 68.7900 70.2712 71.7419 72.4060 73.1036 73.7049 75.2631 76.1569 76.3138 77.2566 77.5637 77.8133 78.4605 78.6649 79.1093 79.9936 80.8510 81.2720 81.6639 82.2014 83.3025 83.7250 84.3114 84.9918 85.4299 85.7359 85.9964 86.3498 86.7330 87.7104 88.0270 88.2877 88.6136 89.1485 89.3753 89.7521 90.1060 90.7898 91.0461 91.2310 91.6543 92.0532 92.4974 92.7940 93.5511 93.8366 94.3704 94.8243 94.9821 95.8994 96.2701 96.5402 97.1318 97.4382 97.8607 98.4151 98.6796 98.9266 99.1061 99.5215 100.0800 100.5534 101.0750 102.0782 102.7005 103.0320 103.3519 104.1475 104.1818 104.7166 105.0976 105.6650 105.8822 106.3196 106.8410 107.3325 107.6403 107.9095 108.1789 108.7031 108.8183 109.0720 110.5401 110.9942 111.5119 111.8121 112.0260 113.2522 113.8266 114.2782 114.7232 114.8023 115.3200 115.4292 116.0820 116.1842 116.3811 117.1320 117.2392 118.1452 118.3585 118.4736 119.1160 119.8847 120.3223 120.4810 120.5850 121.0319 121.4063 121.8975 122.0574 122.5980 123.0592 123.3769 123.6090 123.9264 124.3773 124.8305 125.3713 125.8659 126.7223 127.8062 128.4474 129.0724 129.8093 130.1691 131.4716 131.9235 132.2433 133.1968 134.2498 134.8857 135.0645 135.9859 136.3722 136.7489 136.9593 138.0706 138.3462 139.2281 140.0523 140.5486 141.9345 142.0888 142.7677 143.6859 144.9452 145.4811 145.5092 148.1349 148.2128 148.4054 148.5768 149.0267 149.6341 149.8830 150.0156 150.9881 152.2196 152.2376 152.7973 152.8653 153.0426 153.1718 154.0339 154.5011 155.4871 155.7694 156.1421 156.2250 157.1530 157.6631 158.0185 158.1246 158.5487 158.9709 159.9188 160.4416 160.9817 161.6795 162.6828 163.9410 164.5664 165.1491 165.7766 166.1815 166.2238 166.2286 166.2332 166.6560 166.8922 167.1521 167.5871 168.0476 168.4504 168.6555 170.6055 174.1712 646.1373 659.8654 666.9127 669.3681 672.2897 678.4933 930.3192 3029.0581 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Ag C H H C H H C C C H H H H C H H H 0.309738 -0.438246 0.069749 0.063975 -0.023820 0.037979 0.042483 -0.039356 -0.049375 -0.185455 0.066429 0.059513 0.057250 0.024854 -0.164047 0.056492 0.054311 0.057526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Ag C H H C H H C C C H H H H C H H H 0.369215 -0.234195 -0.027690 -0.024061 -0.076191 0.005266 0.013291 -0.030377 -0.101754 0.023510 0.009624 0.010342 0.010864 0.006531 0.018709 0.009675 0.007996 0.009245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Ag C H H C H H C C C H H H H C H H H 18.6903 6.4382 0.9303 0.9360 6.0238 0.9620 0.9575 6.0394 6.0494 6.1855 0.9336 0.9405 0.9428 0.9751 6.1640 0.9435 0.9457 0.9425 19.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.3097 -0.4382 0.0697 0.0640 -0.0238 0.0380 0.0425 -0.0394 -0.0494 -0.1855 0.0664 0.0595 0.0572 0.0249 -0.1640 0.0565 0.0543 0.0575 0.9648 3.8838 1.0087 1.0118 3.8624 0.9994 1.0046 3.7321 3.7380 3.9632 1.0067 1.0013 0.9998 1.0288 3.9566 1.0059 0.9983 0.9996 0.9648 3.8838 1.0087 1.0118 3.8624 0.9994 1.0046 3.7321 3.7380 3.9632 1.0067 1.0013 0.9998 1.0288 3.9566 1.0059 0.9983 0.9996 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 0.9442 1.0090 1.0040 0.9618 1.0074 1.0227 0.9176 1.8846 1.0194 0.9648 0.9634 1.0147 1.0070 1.0075 1.0107 1.0054 1.0060 0 1 1 2 1 3 1 4 4 5 4 6 4 7 7 8 7 13 8 9 8 14 9 10 9 11 9 12 14 15 14 16 14 17 -379.755311029 -381.490745398 0.014512574 DLPNO BASED -0.062386416 -1.797820785 -381.490745398 -381.553131814 -381.553131813967 -128.62081 129.68271 1.06191 -9.70752 9.05803 -0.64949 -6.30630 6.29052 -0.01578 1.24488 3.16424