Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O 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 H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBC_Ag_Iso1_55 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2498.0007527428 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 3.951e-06 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.125 sec Total time needed 0.342 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 4096 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.70600724 2498.00075274 -3606.70675998 -6517.87026219 2911.16350220 -2127.29570941 1018.58970217 2.08847164 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 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136.9697 137.2508 137.7078 138.0530 138.0915 138.3615 138.4325 138.7701 138.9733 139.1034 139.3159 139.3952 139.6135 139.8720 140.1393 140.2640 140.5143 140.5776 141.1032 141.2485 141.2778 141.3605 141.5143 142.1034 142.3812 142.5375 142.8443 143.3298 143.5692 143.7580 143.8167 144.2005 144.3350 144.5624 144.8962 145.0291 145.1677 145.2903 145.4908 145.6896 145.8722 146.0259 146.4669 146.6089 146.8797 147.1042 147.4824 147.9834 148.1571 148.2596 148.4472 148.6084 148.7385 148.8156 149.0059 149.3004 149.5395 149.7288 149.8517 150.0089 150.2360 150.5140 150.7422 150.8973 151.1887 151.4858 151.5938 151.8149 151.9337 152.3559 152.5311 152.6640 152.9226 153.2078 153.2865 153.3222 153.4270 153.5883 153.9801 154.0670 154.2458 154.2909 154.5698 154.7094 154.9379 155.2001 155.5927 155.8284 156.1027 156.3871 156.4515 156.5756 156.6200 156.8100 156.9595 157.3077 157.3870 157.5811 157.8226 157.9766 158.1384 158.4914 158.5645 158.9910 159.1451 159.2460 159.3694 159.4935 159.6612 160.2563 160.7124 160.9464 161.1070 161.3647 161.5211 161.7602 161.7869 161.8543 162.1852 162.4118 162.6437 162.8839 163.0312 163.1201 163.3542 163.4670 163.5678 163.7753 163.8958 164.1385 164.3297 164.5669 164.7148 164.9004 165.0342 165.3220 165.5758 165.9893 166.2139 166.6141 166.8105 167.0885 167.1744 168.2381 168.5463 169.7671 170.0444 171.8216 174.6975 174.9451 177.0198 180.0619 182.6971 186.4402 186.6909 189.7336 194.6672 194.9712 195.5199 197.6197 199.0538 200.8359 203.9596 204.4968 212.1695 215.0923 216.5890 218.1187 647.9415 648.3750 649.1988 654.4433 657.6680 658.8787 659.8168 661.4789 661.8619 664.0069 664.5067 664.9402 666.6255 667.4170 668.2833 668.8909 670.7894 671.5862 674.0913 675.3843 680.9648 944.7523 1241.4214 1257.2994 3030.8497 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 O O 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 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