Orca 5.0.3 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O N 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 1 1 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.7472,.2277,-.7341;1.5813,.641,1.3279;2.9399,.1697,-.4299;-1.1723,-1.9257,-.1725;-1.4554,-.443,-.0509;-.0714,-2.4352,.7579;-.918,-2.3508,-1.6181;-.5276,.5625,-.3117;-2.7372,-.0265,.313;-.8494,1.9083,-.2202;-3.0784,1.3132,.4163;-2.1303,2.2885,.1447;1.7597,.3687,.157;4.1722,.1576,.3229;-2.0954,-2.4207,.1414;-.1187,-3.5239,.8134;-.1859,-2.0511,1.7718;.929,-2.1847,.4067;.0191,-1.953,-2.007;-1.7224,-2.0219,-2.277;-.8632,-3.4388,-1.6841;-3.4863,-.781,.5216;-.098,2.6551,-.4458;-4.0838,1.593,.7021;-2.3819,3.3382,.2157;2.961,-.1197,-1.3953;4.2263,1.0082,.9986;5.0012,.2313,-.3743;4.2913,-.7581,.9032; 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 851 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 644 ENuc 917.0875610128 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.205e-06 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.250 sec 8 8 7 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 1 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.7472,.2277,-.7341;1.5813,.641,1.3279;2.9399,.1697,-.4299;-1.1723,-1.9257,-.1725;-1.4554,-.443,-.0509;-.0714,-2.4352,.7579;-.918,-2.3508,-1.6181;-.5276,.5625,-.3117;-2.7372,-.0265,.313;-.8494,1.9083,-.2202;-3.0784,1.3132,.4163;-2.1303,2.2885,.1447;1.7597,.3687,.157;4.1722,.1576,.3229;-2.0954,-2.4207,.1414;-.1187,-3.5239,.8134;-.1859,-2.0511,1.7718;.929,-2.1847,.4067;.0191,-1.953,-2.007;-1.7224,-2.0219,-2.277;-.8632,-3.4388,-1.6841;-3.4863,-.781,.5216;-.098,2.6551,-.4458;-4.0838,1.593,.7021;-2.3819,3.3382,.2157;2.961,-.1197,-1.3953;4.2263,1.0082,.9986;5.0012,.2313,-.3743;4.2913,-.7581,.9032; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.7472,.2277,-.7341;1.5813,.641,1.3279;2.9399,.1697,-.4299;-1.1723,-1.9257,-.1725;-1.4554,-.443,-.0509;-.0714,-2.4352,.7579;-.918,-2.3508,-1.6181;-.5276,.5625,-.3117;-2.7372,-.0265,.313;-.8494,1.9083,-.2202;-3.0784,1.3132,.4163;-2.1303,2.2885,.1447;1.7597,.3687,.157;4.1722,.1576,.3229;-2.0954,-2.4207,.1414;-.1187,-3.5239,.8134;-.1859,-2.0511,1.7718;.929,-2.1847,.4067;.0191,-1.953,-2.007;-1.7224,-2.0219,-2.277;-.8632,-3.4388,-1.6841;-3.4863,-.781,.5216;-.098,2.6551,-.4458;-4.0838,1.593,.7021;-2.3819,3.3382,.2157;2.961,-.1197,-1.3953;4.2263,1.0082,.9986;5.0012,.2313,-.3743;4.2913,-.7581,.9032; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1753 GEPOL Volume 1374.3995 GEPOL Surface-area 831.8012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -633.50458680 917.08756101 -1550.59214781 -2680.81546067 1130.22331285 -0.02939811 -1264.19299482 630.68840802 2.00446525 52.000044139744 52.000044139744 104.000088279487 -61.561788016551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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149.4678 149.6170 149.7811 150.1273 150.4434 150.7411 150.8774 151.1640 151.5042 152.0378 152.4734 152.9488 153.8671 154.1489 154.2669 154.4638 155.0392 155.0756 155.4183 156.3732 157.4427 157.9023 158.1923 158.3168 159.4595 159.7963 160.8403 161.0949 161.2003 162.9638 164.0933 165.1134 166.2978 167.5106 169.0213 170.7038 171.5361 174.2176 175.9116 176.9153 178.3808 178.9172 180.6845 181.5907 185.0178 187.1086 188.4946 188.9451 193.3833 194.9358 196.5468 199.0874 204.8637 207.6502 616.8056 631.9682 633.7761 634.9845 635.9687 637.3268 645.2911 645.6734 646.5114 650.4836 657.2778 900.0847 1199.3436 1212.3845 -0.0000000 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 O O N 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 -0.339940 -0.543465 -0.213093 0.092047 0.010405 -0.311819 -0.293850 0.146520 -0.166200 -0.153422 -0.153790 -0.168939 0.501942 -0.158521 0.042116 0.107522 0.101535 0.080228 0.085780 0.097892 0.097302 0.137846 0.154842 0.159524 0.161775 0.188451 0.106011 0.116207 0.115093 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 O O N 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 8.3399 8.5435 7.2131 5.9080 5.9896 6.3118 6.2939 5.8535 6.1662 6.1534 6.1538 6.1689 5.4981 6.1585 0.9579 0.8925 0.8985 0.9198 0.9142 0.9021 0.9027 0.8622 0.8452 0.8405 0.8382 0.8115 0.8940 0.8838 0.8849 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3399 -0.5435 -0.2131 0.0920 0.0104 -0.3118 -0.2939 0.1465 -0.1662 -0.1534 -0.1538 -0.1689 0.5019 -0.1585 0.0421 0.1075 0.1015 0.0802 0.0858 0.0979 0.0973 0.1378 0.1548 0.1595 0.1618 0.1885 0.1060 0.1162 0.1151 2.0623 1.9562 3.2195 3.7670 3.6315 3.9369 3.9279 3.7867 3.9111 3.9832 3.8853 3.8989 4.2687 3.8973 1.0179 1.0029 1.0063 1.0041 1.0087 1.0028 1.0023 1.0032 0.9954 0.9903 0.9887 1.0047 0.9985 0.9974 0.9877 2.0623 1.9562 3.2195 3.7670 3.6315 3.9369 3.9279 3.7867 3.9111 3.9832 3.8853 3.8989 4.2687 3.8973 1.0179 1.0029 1.0063 1.0041 1.0087 1.0028 1.0023 1.0032 0.9954 0.9903 0.9887 1.0047 0.9985 0.9974 0.9877 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8597 1.0896 1.8037 1.3256 0.9073 0.9595 0.8904 0.9330 0.9388 1.0285 1.3323 1.3522 0.9917 0.9968 0.9826 0.9880 0.9916 0.9925 1.4476 1.4424 0.9794 1.4154 0.9738 1.3995 0.9846 0.9800 0.9838 0.9806 0.9820 0 7 0 12 1 12 2 12 2 13 2 25 3 4 3 5 3 6 3 14 4 7 4 8 5 15 5 16 5 17 6 18 6 19 6 20 7 9 8 10 8 21 9 11 9 22 10 11 10 23 11 24 13 26 13 27 13 28 -0.012392637 -633.516979437972 2.53835 -1.85430 0.68405 -9.67885 9.08403 -0.59481 -1.49552 0.11693 -1.37860 1.64993 4.19378